Electronic Structure: Basic Theory and Practical Methods

Book Description

The study of the electronic structure of materials is at a momentous stage, with the emergence of new computational methods and theoretical approaches. This volume provides an introduction to the field and describes its conceptual framework, the capabilities of present methods, limitations, and challenges for the future. Many properties of materials can now be determined directly from the fundamental equations of quantum mechanics, bringing new insights into critical problems in physics, chemistry, and materials science.

Customer Reviews:

A Gr8 Book on DFT Concepts.......2007-07-05

I like this book and would recommend it to any beginner into density functional theory. It explains all the modern electronic structure techniques in a rather simple language. Its much more easier and quicker than going into hundreds of papers and not knowing where to start.

The biggest issue with this book is a rather poor organisational structure to the book. That's why I've given it a 4/5 rating. There are some concepts that have been easily thrown in at the end, into the appendices.. and having to turn pages too frequently can be annoying.

But the good work has been done & I'd ask Mr Martin to re-organise the content.

This book has the potential to be a classic.

Excellent book.......2006-03-21

As a graduate student attempting to learn density functional theory and its use in computer programmes, I have found this book to be an excellent addition to my library. Well structured and written.

Not impressive.......2005-06-30

Although the topics the book embrasses are current and essential for practising chemists, physisists and materials scientists the pedagogic care with which it explains some of the topics is poor.

The author makes the assumption that the reader is familiarized with the heavy mathematical formalism and notation which is commonplace in specialized physics articles but fails to remember that graduate students that don't have a physics background, and come from other schools of thought such as chemistry, biochemistry or materials science, might be target readers.

For instance the book's introduction to Hartree-Fock theory must be the most complicated I've ever seen with constant recourse to Dirac's delta function (without even revealing its presence, stating simply that it should be there). The link between DFT and statistical thermodynamics although interesting is not essential for the heart of the discussion. Some classic program applications like Siesta are presented but you get the feeling that it's just for show off.

All in all if you're a physicist with some years of experience in the field of planewave computation you might find the book interesting.

Otherwise if you're a beginner like me forget it! The book by Efthimios Kaxiras (Atomic and Electronic Structure of Solids) is more revealing and pedagogic and supplies every detail in the mathematical formalism. Some physicists with a more chemical sensitivity such as Harrison, chemists such as Roald Hoffmann, Jeremy Burdett or Michael Springborg or materials scientists like Adrian Sutton or David Pettifor are better suited for the novice.

Outstanding.......2004-07-07

This book was recommended to me to help me in my research, and has turned out to be one of the best recommendations I have ever received. This is a great book; by far the best I have come across on the topic of computing the properties of condensed phase materials by quantum mechanical simulations. Here are the reasons why.

1. The chapters are well laid out and one chapter flows neatly to the next.

2. The math is kept to a minimum; the author makes a point of communicating important principles and ideas in concise sentences without resorting to derivations. This is ideal for engineers like me; who by training do not know that much math as compared to physicists who specialize in the solid state.

3. Important ideas are clarified up front. Many texts will lead the reader through long and windy paths of proofs and logic before arriving at the conclusion; thereby losing their reader in the process. Not here; important points are stated clearly at the beginning and at the end of each section.

4. Compare, contrast, and context. There are many ideas, models, approximations, and theorems that have been developed in the past century related to electronic structure. Many of these are closely related to each other in their inspiration, derivation, practice, and/or applications. This book makes the connections between the different concepts. For a non-expert reading through the electronic structure literature, terms like APW, OPW, PAW, LAPW, LMTO, etc... can be quite confusing if not placed within an overriding context. This book provides that context.

5. Good use of appendices. Electronic structure is a lot like politics; most practicioners in either field did not receive formal educations in the subject, but instead got into it under the apprenticeship of other people. This is reflected by a lot of literature by those who succeeded in the field; most of it good in showing of the authors' achievements, but generally useless in preparing the next generation of practicioners. For electronic structure, this is manifested by the many books that require prior knowledge of quantum, thermo, crystallography, mat sci, etc.. In effect, these books were written by experts to be read by other experts. Not this book. Basic ideas are kept in the text; and specific proofs and derivations are kept in the appendices. The result is a text that is much easier to read than most others.

6. The book is concept driven; not application driven. Most texts in materials simulations are actually a compilation of chapters written independently by multiple authors. Each chapter might be given a general title; but the text will be bias towards the research of its authors. For example, a chapter on surface calculations might focus entirely on adsorption, or relaxation/reconstruction, or optical properties; but surely not touching all these subjects. This book does not do this; each chapter is driven by basic concepts, and one concept leads to the next.

Book Description

The periodic table is one of the most potent icons in science. It lies at the core of chemistry and embodies the most fundamental principles of the field. The one definitive text on the development of the periodic table by van Spronsen (1969), has been out of print for a considerable time. The present book provides a successor to van Spronsen, but goes further in giving an evaluation of the extent to which modern physics has, or has not, explained the periodic system. The book is written in a lively style to appeal to experts and interested lay-persons alike. The Periodic Table begins with an overview of the importance of the periodic table and of the elements and it examines the manner in which the term 'element' has been interpreted by chemists and philosophers. The book then turns to a systematic account of the early developments that led to the classification of the elements including the work of Lavoisier, Boyle and Dalton and Cannizzaro. The precursors to the periodic system, like Dobereiner and Gmelin, are discussed. In chapter 3 the discovery of the periodic system by six independent scientists is examined in detail. Two chapters are devoted to the discoveries of Mendeleev, the leading discoverer, including his predictions of new elements and his accommodation of already existing elements. Chapters 6 and 7 consider the impact of physics including the discoveries of radioactivity and isotopy and successive theories of the electron including Bohr's quantum theoretical approach. Chapter 8 discusses the response to the new physical theories by chemists such as Lewis and Bury who were able to draw on detailed chemical knowledge to correct some of the early electronic configurations published by Bohr and others. Chapter 9 provides a critical analysis of the extent to which modern quantum mechanics is, or is not, able to explain the periodic system from first principles. Finally, chapter 10 considers the way that the elements evolved following the Big Bang and in the interior of stars. The book closes with an examination of further chemical aspects including lesser known trends within the periodic system such as the knight's move relationship and secondary periodicity, as well at attempts to explain such trends.

Customer Reviews:

A book that honors "one of the most powerful icons in science".......2007-04-12

XXXXX

"In spite of the central...role of the periodic table [of the elements], very few authors have felt drawn to write books on its evolution. There is no book that deals adequately with the historical, and especially the conceptual, aspects of the periodic system [that holds that there is a fundamental relationship among the elements] or its significance in chemistry and science generally. It is with the aim of injecting a more philosophical treatment to understanding the periodic system that [this book] has been undertaken...this book is not intended as a work of historical scholarship...the reader is [taken] on an interdisciplinary tour of the many areas of science that are connected with the periodic system, including physics, mathematics, computational methods, history and philosophy of science, and of course, chemistry."

The above is found in the introduction to this fascinating, extremely well researched book by Dr. Eric Scerri, a professor of chemistry and history & philosophy of science at UCLA. This book is fittingly dedicated to the 100TH anniversary of the death of Dimitri Mendeleev (1834 to 1907).

The periodic table of the elements--what is it? Simply, it is basically a two-dimensional representation of a periodic system (that is explained above). The aim of this book is to bring the story of the periodic table "up to date."

This book from my own personal perspective can roughly be divided into five parts:

(I) An overview of the periodic system. (1 chapter)
(II) The development of the periodic table. (4 chapters)
(III) The nucleus and the periodic table: radioactivity, atomic number (the number of protons contained in the nucleus of the atom of an element), and isotopy (isotopes are any of two or more forms of an element having the same number of protons but differing in the number of neutrons). (1 chapter)
(IV) Electronic explanations for the elements of the periodic table: physics versus chemistry. (3 chapters)
(V) Astrophysics, element formation, other chemical trends that defy neat explanations, and three fundamental questions regarding the periodic table. (1 chapter)

One of the key features of this book, as mentioned above, is that it is well researched. However, Scerri goes one step beyond mere information gathering. He actually questions the information he has found. Here are just three examples:

(1) "The notion that the periodic table was deduced from quantum theory by [physicist Niels] Bohr [as the historical record implies] is something of an exaggeration."
(2) "This, I submit, suggests remarkable foresight and intuition on the part of [chemical writer] Gmelin, as does the way in which he uses his system to ground the presentation of the chemistry of these elements. Yet Gmelin's contribution to the classification of the elements has not been sufficiently appreciated of chemistry, or even historians of the periodic system."
(3) Clearly [chemist Dimitri] Mendeleev was spectacularly successful in [his] predictions [of new elements] but perhaps not quite to the extent that is implied by the more selective tables of comparison that regularly appear in chemistry textbooks and even histories of chemistry."

Another feature of this book is the inclusion of the actual writings of key people involved in the development of the periodic table. I found all of these interesting.

Yet another feature is that it is jam-packed with charts, tables, diagrams, etc. so readers can see for themselves what is going on. Some of these tables, etc. are actual copies from historical documents. As well, there are black and white portraits of some of those who contributed to some aspect of the formation and understanding of the periodic table.

The majority of the chapters end with a conclusion that consolidates all the information in a particular chapter. I found these most helpful.

Finally, I feel that this book can be read by all who are interested in the periodic table. However, the author assumes some science background. Many terms are defined in the book's main narrative but many are not. Thus, it would have been helpful if an appendix explaining key terms was also included. As well, a glossary would have been most helpful. Of course, any difficulties can be resolved by referring to a good, standard dictionary or even a basic science dictionary (especially for part IV above).

In conclusion, there are elements of the periodic table that are named after admired others. Examples include Einsteinium and Mendelevium. Eric Scerri has written a comprehensive book that honors the periodic table. Perhaps when a new element is discovered it should be named "Scerrium."

(first published 2006; acknowledgements; introduction; 10 chapters; main narrative 285 pages; notes; index)

XXXXX

Beautiful Patterns.......2007-01-05

Humans are exquisitely good at finding patterns. Sometimes those patterns turn out to be illusory, such as the constellations. Sometimes they turn out to be very real, such as the patterns illustrated by the periodic table of the elements. Eric Scerri, in his book The Periodic Table, has done an excellent job of presenting a "warts and all" history of the periodic table. Instead of presenting the "heroes only" version of the history of the periodic table [speaking of illusory patterns] found in most high school and college textbooks, he gives us a full historical view with all the players, big and small, and shows how even ideas that turned out to be wrong had a positive effect on getting us to the periodic table we use today. Although scientists may someday show that the periodic table ultimately reduces to quantum mechanics, Professor Scerri shows us why we can't say that with the level of certainty with which it is often presented in chemistry classes [the next time I find chemistry among my preps at the high school where I teach, I will be much better prepared to deal with the periodic table]. The interested lay reader should find the book quite accessible, but a knowledge of high school chemistry, especially in the later chapters where electron configurations are presented [idea for the paperback - include an appendix that covers some chemistry basics like electron configurations], will help. Knowledge of the terminology used in the study of philosophy will also help the reader. This book should be of interest to folks with an interest in the history and philosophy of science, even if they don't have a specific interest in chemistry and the periodic table, especially fans of Thomas Kuhn's The Structure of Scientific Revolutions. I strongly suggest that The Periodic Table become required reading for all high school chemistry teachers! John Emsley is still my favorite writer on chemical topics, but Eric Scerri moves to a place not far behind.

An instant classic.......2007-01-03

The Periodic Table is one of the most iconic symbols in our culture. Every person interested in the physical world in which we live will want to read this book. It is also a masterful history of the people involved in the establishment of the periodic law of chemistry. The gradual growth in awareness of the regularities of the elements is the main theme of this work. It is already a classic in its first year in print!

A brilliant achievement.......2006-12-28

Scerri's work is a rich and fascinating account of the history, development and current significance of the Periodic Table: if you have any interest in chemistry you should read it. In his book he describes how the Period System was discovered (giving due credit to Mendeleev, but also to many others who deserve their place in the history of discovery),showing how it was received by other chemists. The most interesting part for me is in the brilliant later chapters, where the role of the Periodic System in influencing Bohr's ideas on the atom, and the nature of the relationship between quantum theory and empirical evidence is presented as clearly as you will find anywhere. Chemistry emerges not (as Dirac once claimed) entirely reduced to physics, but as a still-developing science in which quantum mechanics plays an important but not yet wholly reductive role.

Average customer rating:

Heavy on the Math . . .
Good for the Undergrad Students.
Most accessible of the useful physics texts
A must for every grad student
Group Theory and Quantum Mechanics

Group Theory and Quantum Mechanics
Michael Tinkham
Manufacturer: Dover Publications
ProductGroup: Book
Binding: Paperback

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Similar Items:

Introduction to Superconductivity: Second Edition (Dover Books on Physics)
Mathematical Foundations of Quantum Mechanics (Dover Books on Mathematics)
Lie Groups for Pedestrians
Lie Groups, Lie Algebras, and Some of Their Applications
Symmetry: An Introduction to Group Theory and Its Applications

ASIN: 0486432475

Book Description

This graduate-level text develops aspects of group theory most relevant to physics and chemistry and illustrates their applications to quantum mechanics: abstract group theory, theory of group representations, physical applications of group theory, full rotation group and angular momentum, quantum mechanics of atoms, molecular quantum mechanics, and solid-state theory. 1964 edition.

Customer Reviews:

Heavy on the Math . . ........2007-09-10

This book is an excellent reference for group theory. It gives you the detailed math behind group theory (which is great for me). It also gives you a brief introduction so you can work with molecular group theory. This was the recommended text in my chemical group theory class. It serves as a good mathematical reference. Also, see Cotton's group theory book, and Carters group theory book.

Good for the Undergrad Students........2007-08-27

This book has the advantage of applying group theory directly to solvable physical problems. In most areas of applied physics it is
very important to know the basics concepts of group theory, but
there is no need to have a deep knowledge as well as to know how to
proof all the main theorems. As an introductory course for undergrad
students this book is well recommended.

Most accessible of the useful physics texts.......2006-08-11

My background is that of theoretically inclined inorganic chemist and this review is intended for those with interests in inorganic and physical chemistry or solid-state chemistry/physics.

Tinkham's text is the first textbook one should go to for a reasonably rigorous introduction to the theory and use of group representations in physics and theoretical chemistry. Modern theoretical chemists should become familiar with all of this book, with the possible exception of the some of the material in Chapter 5 that will be applicable only to physicists (and not a lot of that, actually). The pervasiveness of band theory, even in general inorganic chemistry journals now, should convince chemists who teach this subject to include a lot of Chapter 8 (Solid-State Theory) and chemical theorists will even have to go beyond the symmorphic groups treated here.

The purely mathematical aspects of the subject are treated briefly, but much more completely, than "chemical group theory books" like Cotton's, for example. Naturally, this comes at a price of more mathematical abstractness, but that is unavoidable. These sections, like the rest of the book, are very well written.

Chapter 7, on applications to molecular quantum mechanics, is now quite dated. It was quite incomplete even when written, since it did not include any discussion of ligand-field theory. The effects of antisymmetric wavefunctions for electrons are touched on briefly in Chapter 5 (atoms), but are not adequately accounted for in discussion of molecules. (Incidentally, the failure to use Mulliken notation in molecular QM is an unfortunate annoyance.)

These objections aside, this book is an excellent buy for the price of a Dover edition. Indeed, if I'd included price in my rating, it would be 5 stars - easily!

A must for every grad student.......2005-12-27

I began reading this book having just finished a course on Abstract Algebra through my school's math department, and the semester before I took a graduate course on the exact subject.

After taking the math course, I was presented with group theory as if it were some muddled mix of facts, and the course came across as a poorly taught class on number theory. After reading just the first chapter of Tinkham's book, I developed a new, deeper understanding of group theory as a whole. For example, the way that Tinkham presents normal subgroups makes vastly more intuitive sense than the presentation I received in my math course.

The first two chapters alone are probably worth 80% of the book's sale price. The rest is made up entirely of the fact that the book does not piddle around with trivial examples, but genuinely frames quantum mechanics in the language of group theory, and the most important part is that Tinkham does it well.

This book, along with his book on superconductivity, are must-haves for any serious condensed matter person, and this book should be at least read (if not owned) by any physics grad student.

Group Theory and Quantum Mechanics.......2005-07-19

Both the content of the book and service of amazon are wonderful

QED: The Strange Theory of Light and Matter (Princeton Science Library)

Average customer rating:

A wonderful little book!
Finally understood refraction
I want to love this book but can't
Very readable.
Quantum mechanics for the intelligent layman

QED: The Strange Theory of Light and Matter (Princeton Science Library)
Richard P. Feynman
Manufacturer: Princeton University Press
ProductGroup: Book
Binding: Paperback

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The Character of Physical Law (Modern Library)
Six Not-So-Easy Pieces: Einstein's Relativity, Symmetry, And Space-Time
Feynman's Thesis: A New Approach to Quantum Theory
Elementary Particles and the Laws of Physics: The 1986 Dirac Memorial Lectures
Six Easy Pieces: Essentials of Physics Explained by Its Most Brilliant Teacher

ASIN: 0691125759

Book Description

Celebrated for his brilliantly quirky insights into the physical world, Nobel laureate Richard Feynman also possessed an extraordinary talent for explaining difficult concepts to the general public. Here Feynman provides a classic and definitive introduction to QED (namely quantum electrodynamics), that part of quantum field theory describing the interactions of light with charged particles. Using everyday language, spatial concepts, visualizations, and his renowned "Feynman diagrams" instead of advanced mathematics, Feynman clearly and humorously communicates both the substance and spirit of QED to the layperson. A. Zee's new introduction places both Feynman's book and his seminal contribution to QED in historical context and further highlights Feynman's uniquely appealing and illuminating style.

Customer Reviews:

A wonderful little book!.......2007-07-15

In his Introduction to this wonderful "extra-difficult popular book ", A.Zee divides its prospective readers in three groups:1)-students who might be inspired by this book to go on and master QED.2)- intelligent laypersons curious about QED and 3)-professional physicists. Personally, I fall between groups 1 and 2: I have been a "student" of physics all my life, but at the same time I'm just a "layperson", since physics is not my specialty.
Having said that, I consider that Feynman has succeeded in conveying the basic ideas of QED to the "intelligent layperson", but I also believe that very few laypersons will finish reading this book. On the other hand, whoever finishes reading it properly, "mulling over each sentence carefully", would end up having a correct understanding of QED. And Feynman accomplishes this feat without once mentioning fermions, bosons or leptons! He makes an exception for baryons, though!
Of course, things would become much easier when the reader has some mathematical background, like knowing what vectors and complex numbers are. Then he or she will know how to add two "Feynman arrows" without there being any need to tell him or her to "attach the head of one arrow to the tail of another". The reader would also know that "shrinking and turning" is nothing but the multiplication of two complex numbers!
There is also one thing I would like to point out about Feynman's remark at page 15 regarding the behavior of light as particles("I'm telling you the way it does behave-like particles.")Those little Feynman arrows, turning and stopping between two points of a path, why do they turn at different speeds for different colors? Neither Feynman nor QED tells us anything about it, and it remains a mystery. For me, those arrows are nothing but the old "Fresnel vectors", that are used to represent a sinusoidal function of time in old classical physics. The length of the vector is the amplitude of the sinewave, and its projection on the reference axis gives the value of that function at any given time. As for the angular speed of rotation, it is the frequency of that sinewave times 2 pi. I cannot understand light or electromagnetic fields without this concept of frequency, and consequently of wavelength: this is why the stopwatch turns faster for blue than for red light. Besides, waves are used in Quantum Field Theories to represent all elementary particles, so why not photons as well? And what happened to the old W=h.c/lambda, if there be no more lambda?And how does one explain the Doppler effect and the cosmological redshift without a wave? Feynman probably would have been able to find an explanation of these effects without resorting to the wave concept, but there are very few Feynmans around...So dear reader, if you know how to explain the Doppler shift without using waves, please let me know!
All in all, this book is a must read for all those who are curious about modern physics, but who cannot understand the "real thing", with all its details and equations. This is why I strongly recommend it.

Finally understood refraction.......2007-04-17

When I was a senior in high school, I asked my physics teacher why light bent when it entered a lens. He responded with an analogy about soldiers marching on a field and entering a marsh. The first soldiers entering the marsh would slow down and "bend" the column until all the soldiers were in the marsh.

The analogy made no sense to me because we were talking about light, not soldiers. He responded that light travels in waves and if I viewed the soldiers as a wave front, I could understand his analogy. I left the conversation feeling very stupid for not "getting it." and thinking the analogy had so many holes in it. For example, it didn't explain why the lens was a marsh as far as light goes.

It wasn't until I read QED that I realized I didn't get the soldier analogy because my teacher was wrong - light doesn't travel in waves, it travels in discrete little packets called photons.

In QED, Feynman opens his first chapter by saying a couple of things. First he tells you that the theory he's going to describe to you has been experimentally verified out to 10 decimal places so it's probably right. He then gives you a quick review of what matter is and then tells you "light comes in particles. Not waves, particles." No wavicles, just little bits of light. He tells you that photons go from place to place, an electron goes from place to place and the electron will sometimes either absorb or emit a photon. From that basis, the rest of the book shows how that model explains why light bends when it enters a lens, why mirrors reflect, why oil slicks show different colors, why peacock feathers iridesce along a with host of other phenomena. He also explains why light has wave-like properties despite the fact that light comes in packets.

The first reviewer is right - there are questions left unanswered but that doesn't diminish the book. The framework Feynman develops in four chapters gives you a clear mental image of what's going on. Bohr and Pauli disliked Feynman's approach because it violated the Copenhagen approach of eschewing all models. In their view, only mathematics would suffice to understand quantum mechanics. I for one, am very glad Feynman ignored them, developed his approach and eventually gave the 4 lectures that are the basis of the book.

If you think light travels in waves, read this book. It's truly wonderful. If you're as dumb as I am, you'll have to read it multiple times but it's definitely worth it.

I want to love this book but can't.......2007-04-11

Yes the book explains QED without any math, but it doesn't really explain it very well. I admire what Feynman is trying to do, but I don't believe he succeeds. I'll give one example. The book is built around using vector addition and multiplication to show how to come up with probability sums and products. So far so good. The problem is that we never get an explanation for why the vectors point the way the do, are rotated just so, etc. Without that it's simply voodoo, and nothing has been explained.
It's not that you'd need math for any of that. You wouldn't. It's not the lack of math that leaves the reader in the dark, it's simply Feynman's not having the time to elaborate given the lecture format. Twenty pages on how waves work and reinforce and cancel etc. would at least provide the frame work for understanding more or less what is going on in the vector spinning.
Feynman certainly made an amazing use of the time he had in the brief lecture series the book is drawn from, but unfortuantely a brief lecture series aimed at the scientifically illiterate is just not a reasonable forum for presenting even a very basic understanding of QED.

Very readable........2007-03-19

Unlike Feynman's lecture series, you'll be able understand every word of the first two of the books three sections. Is a great feeling to understand Feynman.

Quantum mechanics for the intelligent layman.......2007-02-17

This book has to be the ultimate proof that if you really understand something, you can explain it to anyone willing to listen carefully.

Most people would agree that Quantum Mechanics is the most complex idea ever. Here, the idea is presented accurately, but without any scientific or mathematical jargon. It's just amazing that this is possible.

Introduction to Quantum Mechanics with Applications to Chemistry

Average customer rating:

Kind of a disappointment
Philosophy: By Socrates, Quantum Chemistry: By Linus Pauling
Oldie but goodie
Simple with everything
Richly historical account of molecular quantum mechanics

Introduction to Quantum Mechanics with Applications to Chemistry
Linus Pauling , and E. Bright Wilson
Manufacturer: Dover Publications
ProductGroup: Book
Binding: Paperback

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General Chemistry
Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory
Group Theory and Chemistry
Thermodynamics
The Nature of the Chemical Bond and the Structure of Molecules and Crystals; An Introduction to Modern Structural Chemistry. (George Fisher Baker Non-Resident Lec)

ASIN: 0486648710

Book Description

This widely adopted undergraduate-level text applies quantum mechanics to a broad range of chemical and physical problems, covering such subjects as wave functions for the hydrogen atom, perturbation theory, the Pauli exclusion principle and the structure of simple and complex molecules. With numerous tables and figures.

Customer Reviews:

Kind of a disappointment.......2007-05-20

This was the fourth qm book I read. I was expecting it to help me make the transition from quantum mechanics to quantum chemistry, but it didn't quiet succeed in doing so. As for QM there exist better books than this (eg Sakurai) and for QChem, I found Szabo's book to be much more better (with less of fundamentals and directly going towards applications)

Regards
Purushottam

Philosophy: By Socrates, Quantum Chemistry: By Linus Pauling.......2004-06-29

How would an "Introduction to Philosophy" by Socrates or a "Basics of the Piano" by Mozart sound like? This is something similar. Linus Pauling, the unprecedented pioneer of the application of Quantum Mechanics to Chemistry, had written this book in the 1930s as perhaps the first introduction to QM for Chemists, supported by his colleague, E Bright Wilson, a brilliant chemist in his own right. A generation of Chemists grew up learning from this book, and its content is as relevant and articulate today as it was then. Hundreds of Quantum Chemistry books, some of which are excellent, have been written in the times since it was first published. But this book still retains an incomparable flavour that brings out the fundamental nature of QM and Chemical Bonding. I have to admit that I found this book slightly difficult, because Pauling and Wilson, although being extremely lucid, never compromise on the Math. But gradually I learnt that this is the kind of book which belongs in the same category of, say, Ernest Eliel's stereochemistry book. That means that every moment you spent on it will be worth it, even if it takes you a very long time to go through it. This is one of those books where every word is carefully thought and then stated, making the journey difficult at places, but always rewarding. And why not. It is hard to imagine anyone else writing with so much confidence on the topic. So it is important not to gloss over this book quickly and then discard it as being dry, but persist in reading it and get insight out of it. The book opens with a discussion of Lagrangian mechanics and discusses some simple examples of its applications. It then moves on to the basic principles of QM, and comes to the Hydrogen molecule, which was the pinnacle of succcess for the Physicists. I think that this book has the best discussion of the H molecule ever written. I have seen other excellent Quantum Chemistry books giving a reference to this work whenever they discuss the H molecule. Moreover, I believe that a thorough understanding of the H molecule is of paramount importance for understanding any further application of QM to Chemistry. Discussion of this molecule opens the door to understanding orbitals, spherical harmonics, angular momentum and all the important concepts in theoretical Chemistry. So the book will score top points for this alone. Later on there are excellent discussions of the Variational Method, Perturbation theory and finally the various important approximations like Hartree-Fock theory and the structure of molecules. The appendices deal with detailed discussions of derivation and some mathematical topics. All in all, a clear and extremely lucid presentation, well worth every moment you can spend on it, by one of the greatest scientists of all time.

Oldie but goodie.......2003-09-12

This is a great, simple presentation of the Schroedinger viewpoint. There is no Dirac representation and no matrix mechanics. However, there is much to be liked about this book and it is a pleasure to read. Those who are baffled completely by quantum mechanics will find this an enlightening introduction and a simple understandable place to start. This is another one of those lesser known gems.

Simple with everything.......2002-12-19

If you are an undergraduate and you want everything you need, this is the book. The lack of matrix mechanics makes this book unsuitable for serious graduate students, though. I think it would actually be best for 1st or 2nd year serious undergraduate chemists who are well acquainted with differential equations.

Richly historical account of molecular quantum mechanics.......2002-06-12

In many ways, this is still my favourite quantum mechanics text. Why? Because the text is completely grounded in the quantum mechanics of atoms and molecules.

Historically, Linus Pauling spent his post-doc working throughout Europe where he absorbed the, then, new theory of quantum mechanics. However, the physicists that he learnt q.m. from only analysed the physics of, relatively simple, atomic systems. It would require someone with an immense breadth of knowledge in chemistry to make quantum mechanics come alive for molecules. This was Linus Pauling. Pauling first applied q.m. to such diverse topics as: the chemical bond, resonance energy, electronegativity, crystal structure of molecules and hydrogen bonds.

And it shows. The uniqueness of this q.m. textbook is that it gives immensely detailed references to the different ways the early physicists/chemists attacked the q.m. of bonds in molecules. Many different ansatz's and approximations to pertubation problems are given. And Pauling should know, for he was right in the thick of it. The historical value of these references alone is worth the price of this book. It's a real shame that most modern books leave these out, because a discussion of these approximations methods give a lot of insight to q.m. in molecules.

In contrast, I find modern textbooks on physical chemistry to be often lacking in deep physical insight. However, textbooks written by physicists run into all sorts of esoteric directions like quantum entanglement and the uncertainty principle and as a previous reviewer noted, Pauling's books says nothing about scattering and hardly anything on spin. This is probably because chemists aren't interested in what happens to particles in beams or Stern-Gerlach experiments. They are more interested in ionisation energy, enthalpies and bond energies.

Book Description

Presenting a concise, basic introduction to modelling and computational chemistry this text includes relevant introductory material to ensure greater accessibility to the subject.

Provides a comprehensive introduction to this evolving and developing field
Focuses on MM, MC, and MD with an entire chapter devoted to QSAR and Discovery Chemistry.
Includes many real chemical applications combined with worked problems and solutions provided in each chapter
Ensures that up-to-date treatment of a variety of chemical modeling techniques are introduced.

Download Description

Presenting a concise, basic introduction to modelling and computational chemistry this text includes relevant introductory material to ensure greater accessibility to the subject. Provides a comprehensive introduction to this evolving and developing field Focuses on MM, MC, and MD with an entire chapter devoted to QSAR and Discovery Chemistry. Includes many real chemical applications combined with worked problems and solutions provided in each chapter Ensures that up-to-date treatment of a variety of chemical modeling techniques are introduced.

Customer Reviews:

Fantastic Overview of a Very Complex Subject.......2006-04-30

I found this book to be really informative. I was looking for something to help decipher the scientific literature around molecular dynamics and protein folding and this book fit the bill perfectly.

The only other comment I have is that the 'for beginners' part of the title may be a little misleading. Someone approaching this book should have a backround in organic chemistry, physics, and some solid math (linear algebra and multivariate calculus) to really enjoy it.

Average customer rating:

An excelent book, but a little too rigorous for some.
If you can stick with it...

Quantum Mechanics
Phillip James Edwin Peebles
Manufacturer: Princeton University Press
ProductGroup: Book
Binding: Hardcover

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Quantum Mechanics in Simple Matrix Form
Schaum's Outline of Quantum Mechanics (Schaum's)

ASIN: 0691087555

Book Description

P.J.E. Peebles teaches the often counterintuitive physics of quantum mechanics by working through detailed applications of general ideas. A principal example used in the book is the hyperfine structure of atomic hydrogen (the 21 cm line): the computation of the energy splitting and the induced and spontaneous transition rates. Peebles makes room for such calculations by omitting unneeded elements that can be readily found in the standard treatises after one fully understands the principles of quantum mechanics. To give a flavor of the discovery of the remarkable world picture of quantum mechanics, the author presents a set of examples of physics that are well worth knowing even aside from their historical interest. Then the general principles of quantum mechanics are stated first in terms of wave mechanics and then in the standard abstract linear space formalism. Measurement theory, an essential part of quantum mechanics, is discussed in some detail. The book also emphasizes the art of numerical estimates. And, lastly, a large number of problems are presented, some easy, some challenging, but all selected because they are physically interesting. The book is designed for advanced undergraduates or beginning graduate students in physics.

Customer Reviews:

An excelent book, but a little too rigorous for some........1998-03-16

this book cover the basics of the unfamiliar subject of Quantum Mechanics. The book is very thorough, but it may be a little to complex for some readers. You might want to bone up on differential equations and thermal dynamics before starting. If you want to learn the subject thouhg, read this book!

If you can stick with it..........1996-09-27

This book is supposed to be a first course in quantum mechanics. Most students who are fresh to the material will find that it "throws you into the middle of things" from the very beginning. If the student can stick with the material, they will find Peebles' text to be an exceptional first course. The problem sets and discussion are both somewhat thorough, however, a bit more discussion would certainly benefit the reader more.

Average customer rating:

Not as good as Physical Chemistry
Formidable
Quantum Mechanics in Chemistry
Beautiful, useful, without equal.
A very informative text

Molecular Quantum Mechanics
P. W. Atkins , and R. S. Friedman
Manufacturer: Oxford University Press, USA
ProductGroup: Book
Binding: Paperback

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Solutions Manual for Molecular Quantum Mechanics
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ASIN: 019855947X

Book Description

Molecular Quantum Mechanics, an accessible introduction to the foundations of quantum chemistry, established itself as a classic as soon as the original best-selling edition appeared. This new third edition will ensure its place is maintained in the forefront of its field. Entirely rewritten to present the subject more clearly than ever before, this new edition includes two completely new chapters - one on computational techniques in quantum chemistry, and another on scattering theory. Most of the material on the calculations of electronic structure is entirely new, and the discussions in the second edition have been enhanced with more mathematical rigour. With 330 two-colour illustrations, numerous worked examples, in-text exercises, an extensive further information section, and a wide range of applications treated consistently, this will surely prove to be an invaluable book for all senior chemistry undergraduates.

Customer Reviews:

Not as good as Physical Chemistry.......2006-09-19

Okay, I'll admit that my background in quantum chemistry is pretty sketchy. However I feel much more lost than usual in this book when it comes to understanding the phenomena that they're trying to model. The problems at the back and the solutions that come with the 3rd edition of this book are even worse as he jumps around alot and don't teach you how to think about problems, just random ways of solving it. I guess this is an intermediate quantum course but I feel safer with Levine, which I used in undergrad physical chemistry. He/she (not sure if Ira is a guy) at least goes through the math so that you can follow it pretty easily. Atkins... Not my cup of tea!

Formidable.......2001-12-28

I have always had a reverence for quantum mechanics, but now I have dread. Dread that sometimes manifests in awe, but most of the times, grows from confusion, thanks to the heap of frustration from quantum mechanics.

I gave the book 4 stars to avoid my biased review doing the injustice to the authors as a result of my own folly, but I must admit that I cannot understand the authors past the chapter on angular momentum (Chapter 4), albeit their breathless enthusiasm to impart the wonder of quantum mechanics to the reader. Probably a formalistic approach that Atkins and Friedman told us they took to present the book hampers my progress. A whole page of obscure subscripts wouldn't seem to help much either.

The first three chapter took the familiar analytical route, giving way to the intuition to supply insight and inspire the heart during times of imminent failure, yet the introduction of the quantum mechanical concept of angular momentum by the supposedly clever arguments of subscript manipulation went over my head. And this marks the end of my struggle, for after that I am just a regular mechanic.

The humor in this assumedly humorless subject seems to alleviate the pain a bit. (It should strongly be reminded that such humor should only be reserved for the geeky lot, for those college kids are probably too cool to appreciate a joke from, ugh, quantum mechanics.)

The book is perhaps too inclined to chemistry (hence Molecular Quantum Mechanics). A considerable amount of mathematical maturity is needed (not necessarily mathematical knowledge), and a readiness to leave your intuition bewildered.

Quantum Mechanics in Chemistry.......2000-09-15

I cannot say that this is a strict quantum mechanics text that would be used for a quantum physics course, for the absence of core idea like operator mechanics, ladder operators and the such. Yet "Molecular Quantum Mechanics" definitely shines and has proven itself to be a much better (in details, explanations, readability) text than "Physical Chemistry" written by the same author.

"Molecular Quantum Mechanics" focuses on aspects of quantum mechanics in chemistry, especially in applications on spectroscopy (infrared and Raman) which roots in the ideas of rotation, vibration, anharmonicity, and centrifugal distortion. It also discusses advanced topics like nonlinear spectroscopy and computational chemistry. The book is written in thorough details and a very organized manner. I recommend "Molecular Quantum Mechanics" along with McQuarrie's "Physical Chemistry: Molecular Appraoch" for anyone who would like to learn about quantum chemistry.

Beautiful, useful, without equal........1999-10-10

In the third edition of MQM a new standard of science text writing has been achieved. Marvellous in and of itself and extremely useful as an intermediate level text for anyone interested in quantum chemistry. A must for any desert island.

A very informative text.......1998-06-18

I recommend this book for anyone interested in intermediate level quantum chemistry. It provides very detailed information which has been very useful to me personally. It presents the material in a logical order and includes many detailed diagrams. You won't regret buying this one.

Quantum Theory: A Very Short Introduction (Very Short Introductions)

Average customer rating:

Not as introductory as it could be
Not short enough
As best as can be expected, I guess
Very short, but not all that lucid
Profound, Concise, Scholarly, Accessible and "Real"

Quantum Theory: A Very Short Introduction (Very Short Introductions)
John Polkinghorne
Manufacturer: Oxford University Press, USA
ProductGroup: Book
Binding: Paperback

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ASIN: 0192802526

Book Description

Quantum Theory is the most revolutionary discovery in physics since Newton. This book gives a lucid, exciting, and accessible account of the surprising and counterintuitive ideas that shape our understanding of the sub-atomic world. It does not disguise the problems of interpretation that still remain unsettled 75 years after the initial discoveries. The main text makes no use of equations, but there is a Mathematical Appendix for those desiring stronger fare. Uncertainty, probabilistic physics, complementarity, the problematic character of measurement, and decoherence are among the many topics discussed.

Customer Reviews:

Not as introductory as it could be.......2007-05-07

In an introduction to a topic, one expects lots of figures to explain just about every topic. This book, and indeed the entire series, generally has rather few figures. The series also, generally, focuses on the historical development of the topic and not necessarily on the current understanding of the topic. Therefore, the series sacrifices a better explanation of our current understanding to explain who thought what and when. Nonetheless, this book serves adequately in the capacity of a "very short introduction."

Not short enough.......2004-06-25

I'm thoroughly unimpressed by Rev. Polkinghorne's account of quantum physics. Even though he is technically competent, Polkinghorne seems to get every major interpretation wrong. For example, he thinks Bohr in error to consider free will and determinism complementary. But Bohr's colleague and Nobel Laureate Max Born did say that Bohr's complementarity applies precisely to this situation.

Right on page 1 Polkinghorne shows his tendency to misunderstand. Speaking of Laplace's conjecture, the physicist-turned-Anglican priest writes "In fact, this rather chilling mechanistic claim always had a strong suspicion of hubris about it. For one thing, human beings do not experience themselves as being clockwork automata...."

This is like accusing someone of arrogrance because he said "If I were the president of the United States I would eliminate poverty..." He did say "If," didn't he? Laplace always said this prediction of the future is only possible in principle, but impossible in practice. In fact, in making his "thought experiment" - not a factual "claim," as Polkinghorne thinks - he made two assumptions which he knew to be UNTRUE. First, that such an ideal intelligence exists. (When Napoleon asked him about the Creator after reading his theory of the solar system, Laplace gave this magnificent reply: "Sire, I have no need for that hypothesis.") And second, that this intelligence can analyse absolutely all data at once.

As for what humans "experience," the fact is that not even a frog feels like a clockwork automatum. But what we feel is irrelevant if our belief in free will is due to the unpredictability of our volition, and this unpredictability is due in to deterministic chaos, which leaves no room for free will at all, no matter how irregular we might feel. In fact, no machine can perfectly understand another machine of exactly the same level of complexity, even without chaos added to the difficulty. A machine may be able to understand another of lower level of complexity. The same goes for humans: We may always have difficult understanding ourselves although we may eventually understand simpler organisms. We humans have enough trouble understanding the nervous system of something as simple as a dog. What Polkinghorne should have asked is: What would be the effect of quantum mechanics on this "thought experiment" of Laplace? An honest answer would be: None. Indeed, Laplace did not need chaos or quantum uncertainty to know that his conjecture is no more than just a thought experiment, though a very worthwhile and instructive one.

Polkinghorne puts down other physicists (and auto mechanics in general) by saying "The average quantum mechanic is no more philosophical than the average auto mechanic." Born, however, said that theoretical physics IS actually philosophy. Bohr always said that there are important epistemological lessons to be drawn from the world of physics, especially elementary particle physics. It's as though Polkinghorne has been asleep through all the major developments of the past century. On the few occasions he is awake, he misunderstands and misrepresents. Polkinghorne himself may be no more philosophical than an auto mechanic (maybe even less so), but don't drag people like Schroedinger, Bohr, Born, Pauli, Heisenberg, Wheeler, Bell and Weinberg through the mud with such silly statements.

As best as can be expected, I guess.......2002-12-13

This book does its best, but in the end suffers from something that I think is inherent in the material itself. I did learn a little more about quantum theory from this book, but not much more than I already knew to begin with. And this book didn't really make many of the main concepts any clearer. I don't think is the author's fault, I think it's almost impossible to try to explain these things. Most of the problem, (and similar statements go for cosmology, cryptography, etc.) is that it's almost impossible to explain concepts whose fundamental expression is mathematical language without using mathematics. What inevitably results is some kind of vague, touchy-feely idea of what's meant, but little understanding. And I say this as a mathematician.

To give just one example, at one point in the book, the author talks about "probability amplitudes", for several pages. The only problem is, he never says what this term is supposed to mean, but he does mention that complex numbers are involved, and other facts. The result after this happens several times is that the reader starts to read entire paragraphs consisting of terminology that's never been defined clearly. The word "operator" is the best example here. It's fine to talk ABOUT operators in indirect, oblique language, but really you don't have a true understanding of what that word means unless you know its precise mathematical definition, or unless you have a clear understanding of the notion of vector space (axiomatically, not "stuff you can add together"). I didn't have this kind of problem with most of the mathematical terminology, because I know it, but the problem comes with the physics -- the physics concepts are essentially mathematical, and trying to explain them without using mathematics is like trying to understand Shakespeare without being able to read English -- you can always give a vague, hazy account, but not much more.

The book is well-written (aside from an overly-biased presentation of the philosophical aspects), but I think it tries to have its cake and eat it too. It says it's free of mathematics, but this isn't really the case. The whole text is fully of talk about operators, vectors, vector spaces, equations, probability theory, and so on. It's the _symbolism_, not the math, that's missing (except for the appendix, which thoroughly confused me, mainly because terms were introduced without precise definition, and the notation was the physicist's notation, not mathematician's notation...)

This book was confusing to me, but the reason was because it had too LITTLE math, not too much.

Very short, but not all that lucid.......2002-12-05

This is a short book, and that is its only advantage, unfortunately.

Granted, that the author is eminent in this field and was himself a student of the great Paul Dirac. However, this book does not sit easily in a series designed to make a subject approachable to the novice. It has far too much esoteric maths than is good for a book of this genre. An ever stronger criticism is the fact that instead of keeping to basic physics ideas such as the double slit experiment (which this book does well!) and then developing the ideas of atomic structure, and the uncertainty principle, it dwells on things like operators and such like.

If you want a good introduction to Quantum Theory, look no further than the books by George Gamow's "The New World of Mr Tompkins" or "Mr Tomkins in paperback", or, "Uncle Albert and the Quantum Quest".

Profound, Concise, Scholarly, Accessible and "Real".......2002-09-27

There are few things more beautiful to me than a profound, concise, respectable and rigorous small book. The gift of knowledge and time such a book provides matches is profound. "Quantum Theory, A Very Short Introduction" achieves this beauty nicely.

Looking at the small book, and my current desire to understand the essence of the mystery of Quantum physics, I had a strange desire starting the book- I wanted it to hurt a little bit. That is to say, I wanted it to be challenging enough to reach a profound depth and truth that matched my desire to know. And I wanted it to be real- not a fanciful tour of "cool stuff" but a book so steeped in knowledge that it exposes the diamond at the center of this leviathan. I wanted to be challenged, and maybe read a page two or three times to capture the occasional key point. I wanted a book by an author so knowledgeable that he would be brave enough to tackle this goal in a 100 page book. In other words, I wanted the truth, I wanted it quickly, and, as a result, I expected to sweat. I wasn't disappointed.

This book is part of an Oxford University Press series of "Very Short Introductions". The format of the books in this series is about 100 pages, in a small paperback size. The text is fairly small, with small margins, with maybe 300 words per page. That makes each books about 30 000 words, plus of minus 25% for pictures, paragraph size and so on. And the books are written by experts with a professional level of rigor. The are a very short, deep, and real introductions. They make you sweat a little.

My dream is to read the other hundred or so publications in the series. Probably not all of them, but a significant number. I'm at about six so far.

Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics

Average customer rating:

Very good first intro to computational chemistry
Rough reading

Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics
Errol G. Lewars
Manufacturer: Springer
ProductGroup: Book
Binding: Paperback

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ASIN: 1402074220

Book Description

Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists.
Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment.
The following concepts are illustrated and their possibilities and limitations are given:

- potential energy surfaces;
- simple and extended Hückel methods;
- ab initio, AM1 and related semiempirical methods;
- density functional theory (DFT).

Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.

Customer Reviews:

Very good first intro to computational chemistry.......2004-08-28

The only other book I can compare this to is Cramer's, and this one is better suited to a first introduction into computatioal chemistry. I have taken one graduate quantum chemistry course, and this was more than enough background for understanding this book. This is the only text I know of (I asked my comp chem prof if he knew of any others) that walks through a Hartree Fock calculation step by step using an example. There are some mistakes in the formulas, but they are quite minor. All in all, I would recommend this book to anybody interested in beginning to learn about computational chemistry.

Rough reading.......2004-05-12

Maybe there just isn't any way into the basics of modern computational chemistry.

Lewars introduces the easy parts in a clear enough way. Potential energy surfaces make sense. Molecular mechanics has a good, intuitive feel - it's the springs-and-balls model, elaborated to include plane and dihedral angles, representing force fields derived from other sources.

After that (i.e., after p. 80), it's quantum mechanics for a few hundred pages. The premise is that the layout of electrons across a molecule determines its chemistry, and that the wave function tells where the electrons will be. Since the wave equations can't be solved exactly for anything with two or more electrons (!), it's actually approximations to quantum. That leads to two levels of opacity: quantum itself, and all the facts that were scraped off in the approximation process. At this point, the chice is binary: become fluent in quantum, or move on. There are a few nuggets to be had for the non-fluent, including some of the techniques for solving these horrendous integrals. Mostly, though, I moved on.

After the "ab initio" quantum mechanical methods, Lewars presents the semi-empirical models. These deal with simplified models of wave functions. Unlike ab initio methods, which stand on almost purely theoretical models, semi-empirical methods are informed by experimental data. They are based on the electron wave functions, as are the ab initio methods, but use approximations calibrated by experimental results. The book's final section presents density functional theory (DFT), another technique for estimating where the electrons will be.

This book demands a lot of the reader, more than I came in with or had time to develop. I was able to use it to get a working vocabulary of the major kinds of computations, the general categories of approach to modeling, and a rough idea of the techniques and complexities involved. I need a little more information than that, but not the immediate leap into the deep end presented here.

I look forward to a review by someone more knowledgeable. For now, my only real criticism of this book is lack of glossary. Initialisms and acronyms abound. It would have made the going a lot easier if the book had one place where I could refresh my memory on the dozens or hundreds of abbreviations.

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