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Electronic Structure: Basic Theory and Practical Methods
Richard M. Martin Manufacturer: Cambridge University Press ProductGroup: Book Binding: Hardcover Similar Items:
ASIN: 0521782856 |
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
Excellent book.......2006-03-21
Not impressive.......2005-06-30
Outstanding.......2004-07-07
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.
In all, this is a great textbook and a handy reference book. I highly recommend it.
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Introduction to Quantum Mechanics with Applications to Chemistry
Linus Pauling , and E. Bright Wilson Manufacturer: Dover Publications ProductGroup: Book Binding: Paperback Similar Items:
ASIN: 0486648710 |
Book Description
Customer Reviews:
Kind of a disappointment.......2007-05-20
Philosophy: By Socrates, Quantum Chemistry: By Linus Pauling.......2004-06-29
Oldie but goodie.......2003-09-12
Simple with everything.......2002-12-19
Richly historical account of molecular quantum mechanics.......2002-06-12
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.
Nevertheless, for out-and-out modern-day quantum physicists, Pauling's explanation of aspects of quantum mechanics will seem quaint, overly pictorial and concrete, e.g. discussion of *actual* orbits. And it is. However, for chemists and even atomic physicists, pondering such esoteric questions clouds the immense power of quantum mechanics in explaining the detailed properties of atoms and molecules.
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Molecular Modelling for Beginners
Alan Hinchliffe Manufacturer: Wiley ProductGroup: Book Binding: Hardcover Similar Items:
ASIN: 0470843098 |
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.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
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Molecular Quantum Mechanics
P. W. Atkins , and R. S. Friedman Manufacturer: Oxford University Press, USA ProductGroup: Book Binding: Paperback Similar Items:
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
Formidable.......2001-12-28
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
"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
A very informative text.......1998-06-18
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Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics
Errol G. Lewars Manufacturer: Springer ProductGroup: Book Binding: Paperback Similar Items:
Accessories:
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).
Customer Reviews:
Very good first intro to computational chemistry.......2004-08-28
Rough reading.......2004-05-12
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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Atoms in Molecules: A Quantum Theory (The International Series of Monographs on Chemistry, No 22)
Richard F. W. Bader Manufacturer: Oxford University Press, USA ProductGroup: Book Binding: Paperback Similar Items: ASIN: 0198558651 |
Book Description
The molecular structure hypothesis - that a molecule is a collection of atoms linked by a network of bonds - was forged in the crucible of nineteenth century experimental chemistry and has continued to serve as the principal means of ordering and classifying the observations of chemistry. There is a difficulty with the hypothesis, however, in that it is not related directly to the physics which governs the motions of the nuclei and electrons that make up the atoms and the bonds. It is the purpose of this important book - now available in paperback for the first time - to show that a theory can be developed to underpin the molecular structure hypothesis - that the atoms in a molecule are real, with properties predicted and defined by the laws of quantum mechanics can be incorporated into the resulting theory - a theory of atoms in molecules. The book is aimed at those scientists responsible for performing the experiments and collecting the observations on the properties of matter at the atomic level, in the belief that the transformation of qualitative concepts into a qualitative theory will serve to deepen our understanding of chemistry.Customer Reviews:
A Beautiful Way to Understand Chemistry.......1997-09-17
Anyone with an elementary knowledge of physics and mathematics can read this book and come away with a true understanding of chemical physics. Using the techniques pioneered by Bader and his students and colleagues, one can literally see the stability and reactivity properties of any molecule. And this is just the beginning.
Laboring "against the dominant paradigms" for years, Bader's theories are now gaining wide acceptance as a new crop of younger, more graphics-oriented computational chemists are entering the workforce. Hardly an issue of any journal in chemical physics now gets published wthout at least one article citing this book. Indeed, Richard Bader has become the most-cited physical scientist in Canada.
This is becoming the way to undertstand molecules, and I believe, over the next years, will become the way that theoretical chemistry is taught.
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Quantum Mechanics in Chemistry
George C. Schatz , and Mark A. Ratner Manufacturer: Dover Publications ProductGroup: Book Binding: Paperback Similar Items:
ASIN: 0486420035 |
Book Description
Customer Reviews:
The best book even if it wasn't such a good deal.......2007-04-03
Great for those with some background.......2002-11-21
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Relativistic Quantum Theory of Atoms and Molecules (Springer Series on Atomic, Optical, and Plasma Physics)
I.P. Grant Manufacturer: Springer ProductGroup: Book Binding: Hardcover Similar Items: ASIN: 0387346716 |
Product Description
Relativistic quantum electrodynamics, which describes the electromagnetic interactions of electrons and atomic nuclei, provides the basis for modeling the electronic structure of atoms, molecules and solids and of their interactions with photons and other projectiles. The theory underlying the widely used GRASP relativistic atomic structure program, the DARC electron-atom scattering code and the new BERTHA relativistic molecular structure program is presented in depth, together with computational aspects relevant to practical calculations. Along with an understanding of the physics and mathematics, the reader will gain some idea of how to use these programs to predict energy levels, ionization energies, electron affinities, transition probabilities, hyperfine effects and other properties of atoms and molecules.
Intended for Physicists and Chemists who need to understand the theory of atomic and molecular structure and processes, and who wish to apply the theory to practical problems. As far as practicable, the book will provide a self-contained account of the theory of relativistic atomic and molecular structure, based on the accepted formalism of bound-state Quantum Electrodynamics. The theory will be based securely on rigorous mathematical and numerical analysis. Those more interested in applications than in understanding the models in depth will be able to skip much of the mathematical material. The algorithms used in several software packages -- for atomic structures, for electron-atom scattering and photoionisation and for relativistic atomic and molecular structures -- will be presented, together with an outline of the scope and use of each. The software packeges themselves will be included on a CD. Many applications of relativistic atomic and molecular structure theory use model potentials, self-consistent fields, or density- functional methods, supplemented by some form of many-body perturbation theory or coupled-cluster method for improved accurac
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Quanta: A Handbook of Concepts
P. W. Atkins Manufacturer: Oxford University Press, USA ProductGroup: Book Binding: Paperback ASIN: 0198555733 |
Book Description
Quanta provides a non-mathematical and highly visual account of the concepts of quantum mechanics widely encountered in chemistry and related disciplines. Entries - ordered alphabetically - range in length from one paragraph to several pages, and describe the physical significance of each topic with simplicity and precision. Each entry is extensively cross-referenced and ends with a guide to sources of further information. This exciting new work continues the tradition of the first edition, which quickly established itself among students and teachers as a rich source of clear, concise explanations of quantum concepts. The text has been completely rewritten: all topics have been brought up to date, and there are many more illustrations and numerous new entries. The book will be invaluable to students for its brief non-mathematical summaries of key concepts, to instructors as a source of explanations, illustrations, and references, and to all practising scientists searching for an interesting, accessible account of any aspect of quantum chemistry.Customer Reviews:
Pictorial Quantum Mechanics!.......2004-11-20
A Good Glossary for Studying Atomic and Quantum Physics.......2000-04-01
Best Quantum reference book I've seen.......2000-04-01
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Introductory Statistical Mechanics
Roger Bowley , and Mariana Sanchez Manufacturer: Oxford University Press, USA ProductGroup: Book Binding: Paperback Similar Items:
ASIN: 0198505760 |
Book Description
This book explains the ideas and techniques of statistical mechanics-the theory of condensed matter-in a simple and progressive way. The text starts with the laws of thermodynamics and simple ideas of quantum mechanics. The conceptual ideas underlying the subject are explained carefully; the mathematical ideas are developed in parallel to give a coherent overall view. The text is illustrated with examples not just from solid state physics, but also from recent theories of radiation from black holes and recent data on the background radiation from the Cosmic background explorer. In this second edition, slightly more advanced material on statistical mechanics is introduced, material which students should meet in an undergraduate course. As a result the new edition contains three more chapters on phase transitions at an appropriate level for an undergraduate student. There are plenty of problems at the end of each chapter, and brief model answers are provided for odd-numbered problems. From reviews of the first edition: '...Introductory Statistical Mechanics is clear and crisp and takes advantage of the best parts of the many approaches to the subject' Physics TodayCustomer Reviews:
Great introduction to statistical mechanics.......2003-05-09
This book provides a clean, uncluttered presentation of the principles of stat mech; does not lose sight of the physical reasons behind the mathematical manipulations; and most helpful of all, contains a good set of problems WITH SOLUTIONS! It has been more helpful to me in my graduate work than any graduate-level book!
In a next edition, maybe the authors can include a gentle introduction to the new renormalization group theory of phase transitions, and also increase the number and depth of problems.
If you plan on studying stat mech, get this book.
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