Understanding Molecular Simulation (Computational Science Series, Vol 1)

Book Description

Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text.

Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on:

· Transition path sampling and diffusive barrier crossing to simulaterare events
· Dissipative particle dynamic as a course-grained simulation technique
· Novel schemes to compute the long-ranged forces
· Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations
· Multiple-time step algorithms as an alternative for constraints
· Defects in solids
· The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules
· Parallel tempering for glassy Hamiltonians

Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.

Customer Reviews:

great book for MD basics.......2007-05-07

I was especially delighted about the Monte Carlo methods and the free energy calculation techniques.

Old fashioned fortran, strong bias on Monte Carlo.......2006-06-19

There is a very strong bias to MC methods in the book. What they have to say about Molecular Dynamics methods is not really new, most of it is virtually copied from the classic by Allan/Tildesley, and many MD techniques which they consider "advanced" (such as cell list methods, verlet tables, etc.) are shifted to one of the many appendices. They do not talk about ghostparticles for instance or give a detailed account of parallelized algorithms which is really state-of-the art today.
The code examples for download for the exercises, contain subtle errors, are not optimized for performance (which is THE most important thing in simulation business) and worst of all, are written in Fortran. The fact that they publish Fortran code must reflect the fact that at the time they learned how to program a computer there was no C, C++, JAVA, etc. and no object orientation in sight. Nowadays, probably no expert in programming would start a scientific and readable code in fortran. Also their definition of an algorithm is simply technically wrong. The authors are very sloppy here, have obviously no training in theoretical computer science and are obviously no experts for writing optimal code.
Scientifically, as far as physics is concerned, the book is sound, they give good arguments pro and against certain methods, but when you have already worked with Allan/Tildesley or Rappaport for many years you have the eery impression that they simply repeat many arguments from these books or from other research articles (They keep citing Allan/Tildesley a lot) Those things that are not more or less copied from other sources seems to reflect their own experience in this field which seems to be strongly limited to MC methods.
Although this book is sometimes praised I cannot really recommend it. Allan/Tildesley, and in particular the book by Rappaport are superior in stlye and in particluar as code examples are concerned. With Rappaport you get working code right away in proper C (albeit in Fortran-Style C -- again, the reason for this being the fact, that all these authors of Simulation books learned programming probably in the late 70's when Fortran was state-of-the-art). I nevertheless would recommend Rappaports book instead. The authors even offer scientific workshops based on their book (and probably make a lot of money with that). One can only hope that those are better than the coding examples of the exercises. Therefore only 2 stars.

Excellent text for beginners in simulation.......2004-11-20

Its an excellent book for those who are just beginners in MC & MD simulations. everything is very clearly explained with lot of examples and some related unsolved problems. the text explores this topic indetails with advanced chapters in later sections. Good for anybody int hsi field be it in materials science, physics or related fields.

Perfect for New Grad Students.......2002-11-24

This book is how I bootstrapped my way into being a molecular simulationist. Anyone who can program in some language can get started writing simple routines for the basic MD and MC simulations.

I do Monte Carlo simulations at Princeton, and found this book to be the most helpful available for getting my research started. It is my most common reference, and is used extensively in writing background information for various research documents.

However, after you have written your first few codes, you will pass the level of this book and need to move on. I use it less now than I did my first year.

Every student in my group (Panagiotopoulos) has this book I think. And like me, they started with it, but moved on.

A nice disappointment.......2001-08-30

The title of the book is overly ambitious and falls short on its promises. The book is a good introduction to Molecular Mechanics (MM), Molecular Dynamics (MD) and Monte Carlo (MC) methods, with detailed descriptions of the methods used and FORTRAN (pseudo)code, covering from the basics to some middle-level and some advanced algorithms.
But it does NOT cover all the fields of Molecular Modelling, just the three mentioned (MM, MD and MC), there's no coverage of quantum mechanics methods, nor QSAR or other technologies. And, while it described the algorithms, I can't think of it going all the way through up to building applications. For this, Rapaport's makes a better job, and for a general intro to Molecular Modelling, Grant & Richards' Computational Chemistry is more comprehensive (albeit at a more superficial level). Nor does it provide much detail on the methods used in modelling biological macromolecules, an increasing application field for the methods discussed in the book.
All in all, this book fails to satisfy its cover title, it won't introduce to the whole field (just the areas of MM, MD and MC) nor does it go up to application level. But it IS a REAL GOOD introduction to the subjects covered and their basic algorithms,
with sample code, detailed descriptions and plenty of references to specialized articles, texts and resources.

The New World of Mr Tompkins: George Gamow's Classic Mr Tompkins

Average customer rating:

An excellent update to a classic introduction to modern phys
Physics=awesome!
Good Book but Needs an Index & Bibliography
The New World of Mr. Tompkins
Physics is Fun !!

The New World of Mr Tompkins: George Gamow's Classic Mr Tompkins
George Gamow
Manufacturer: Cambridge University Press
ProductGroup: Book
Binding: Hardcover

Cosmology | Astronomy | Science | Subjects | Books

General | Science | Subjects | Books

Cosmology | Physics | Science | Subjects | Books

General | Physics | Science | Subjects | Books

Look Inside Science Books | Trip | Specialty Stores | Books

All Amazon Upgrade | Amazon Upgrade | Stores | Books

Professional & Technical | Amazon Upgrade | Stores | Books

Science | Amazon Upgrade | Stores | Books

All Titles | Qualifying Textbooks - Fall 2007 | Stores | Books
Similar Items:

ASIN: 0521630096

Book Description

Mr. Tompkins is back! The mild-mannered bank clerk with the short attention span and vivid imagination has inspired, charmed, and informed young and old alike since the publication of the hugely successful Mr Tompkins in Paperback (by George Gamow) in 1965. Now, this highly affable character returns to embark on a set of adventures that explore the extreme edges of the universe--the smallest, the largest, the fastest, and the farthest. Just by following the experiences and dreams of Mr. Tompkins, readers discover and come to know the merry dance of cosmic mysteries, including: Einstein's theory of relativity, bizarre effects near light-speed, the birth and death of the universe, black holes, quarks, space warps and antimatter, the fuzzy world of the quantum, and that ultimate cosmic mystery--love. The story of Mr. Tompkins' journey to the frontiers of modern physics will delight and inform all readers. Russell Stannard is a best-selling popular science writer and the author of the critically acclaimed Uncle Albert series of science books for children.

Customer Reviews:

An excellent update to a classic introduction to modern phys.......2004-09-19

My introduction to the world of the mild-mannered bank clerk with an interest in modern Physics came through copies of the original 1940s books rescued from a school library "disposal" pile. Unlike the school librarian I treasured those books, which presented hard science in a humorous, accessible way, and learned a lot from them.

George Gamow brought his original material up to date for "Mr Tompkins in Paperback" shortly before his death in 1968. However, since then Physics has moved on still further, and a new update was appropriate. Russell Stannard took on the challenge, and has done a superb job.

The new version brings both the science and the charming human back story fully up to date, and also addresses some inconsistencies in the earlier text and illustrations caused by their derivation from a group of separate magazine articles.
The books tackles all the main areas of modern Physics, from relativity to particle physics. Each topic is presented by both a serious (but straightforward) lecture text, and also by analogies in a dream experienced by one off the main characters. The two reinforce one another, and should leave the reader with a good basic understanding of all the key concepts. Familiarity with basic arithmetic and elementary concepts of classical physics are the only prerequisites, but the text should also be enjoyable for those with greater background knowledge.

I am very glad to see this classic developed for a new generation, and thoroughly recommend it.

Physics=awesome!.......2004-04-13

I normally do not like to read, but i didn't mind reading this. It only took a week, which is good for someone who does not like to read. Never before had I had such an incredible grasp of physics. This really helped to understand the concept of space-time and other areas. This is Gamow's best and everyone is encouraged to to read it. Take it from someone who does not read often. For those of you who may be misunderstanding the concepts and experiments in physics, this book will help you. It mentions a topic more than once and allows one to understand it. Thanks Mr. Gamow for writing this book. I would also like to thank my physic's teacher, Mr.Mike Lanham of Sprayberry High School in Marietta, Georgia, for developing love and passion of physics and reading!

Good Book but Needs an Index & Bibliography.......2003-11-16

This was an enjoyable book, but it would profit by an index and bibliography. I keep wanting to refer to material read earlier, and foundd it difficult to find. I finally used the glosary as the basis of an index. When I thought there was a term in the book that might also be in the glossary, I wrote the page number down in the glossary. It'll be useful when I return to the book, which I'm sure I will. I can understand why they didn't provide a bibliography, but even a one pager would help. It only needed to be topic driven and not historically driven. Don't need a chronicle of events. I'm sure they didn't want to add to the expense or turn the book into something of an academic book.

Much of the material in the first few chapters is available in books like Epstein's Relativity Visualized, which I highly recommend. I really like the last three chapters, which were added to the book. The chapters on how particle accelerators work and on elementary particles were very good. The later was a very insightful treatment on how the particles got their properties. Very well done. Also liked the chapter on space curvature. A reference might be good here on non-euclidean geometry, or naybe a reference to Abbott's Flatland or Ian Stewart's Flatterland, although they aren't on non-euclidean geometry.

The introduction of fictional characters in the Tompkins book is quite useful and helpful. It somehow makes the facts more appealing. That alone perhaps encouraged me to read it from cover to cover. It softened the material at appropriate times rather than keep it on a hard track.

The book had some trouble with the Andromeda Galaxy. In two places it had the distance wrong and in disagreement with one another. 800K ly (circa 1950s value) and 1M ly (not sure where that came from). I believe the accepted value is 2M ly. In one place it called the galaxy The Great Andromeda Nebula. It's not a nebula.

The New World of Mr. Tompkins.......2002-04-30

This book is a great way to explore physics outside of the classroom and outside of the textbook. This book allows the reader to take Einstein's Theory of Relativity and see it in a way that is vivid and allows the reader to understand the concepts behind Einstein's great theory. The author that revised the book added extra adventures that helped the context of the book. The added illustration and charts are an added bonus that help the reader gain more of an understanding.

Physics is Fun !!.......2002-04-30

"The New World of Mr.Tompkins" is I think, a really interesting fabulous book. George Gamow uses a character Mr.Tompkins an creates an interesting world, at the same time increasing the reader's knowledge and interest in Physics. You can clearll imagine as you are travelling with Mr. Tompkins and the book really makes Physics fun for you.

Mr.Tompkins and George Gamow transforms Physics into a fun interesting subject while really teaching you the mechanisms of Physics and going in Quite deep into the world of Physics.It will spark your imagination to look at things with different perspectives. It talks about quarks, Einstein's theory of Relativity, Speed of Light, Closed Universe,space warps, the Quantum World and lots more!!

I would definately recomend this book to everyone. From people that are really interested in Physics to the people who are a little reluctant to read anything about Physics. this is the book that will wrap you up into the world of Physics.

Average customer rating:
Molecular Spectra and Molecular Structure: Infrared and Raman of Polyatomic Molecules
Gerhard Herzberg
Manufacturer: Krieger Pub Co
ProductGroup: Book
Binding: Hardcover

General & Reference | Chemistry | Science | Subjects | Books
Quantum Chemistry | Physical & Theoretical | Chemistry | Science | Subjects | Books
General | Science | Subjects | Books
Molecular | Spectroscopy | Physics | Science | Subjects | Books
Atomic & Nuclear Physics | Nuclear Physics | Physics | Science | Subjects | Books
Look Inside Science Books | Trip | Specialty Stores | Books
All Titles | Qualifying Textbooks - Fall 2007 | Stores | Books
Similar Items:

Molecular Spectra and Molecular Structure: Spectra of Diatomic Molecules

Molecular Spectra and Molecular Structure: Electronic Spectra and Electronic Structure of Polyatomic Molecules (Molecular Spectra & Molecular Structure)

Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra

The Spectra and Dynamics of Diatomic Molecules: Revised and Enlarged Edition

Principles of Nonlinear Optical Spectroscopy (Oxford Series on Optical and Imaging Sciences)

ASIN: 0894642693

Book Description

This present volume represents the continuation of a series on Molecular Spectra and Molecular Structure. Illustrations have been included to make the reader visualize clearly the significance and meaning of results of the theory. A large number of tables have also been included in which theoretical results are summarized, or observed data collected, for the benefit of those carrying out research work in the field of infrared and Raman spectra or related fields.

Superstring Theory (Cambridge Monographs on Mathematical Physics)

Average customer rating:

Classic Introduction
Should still be required reading
Still the best

Superstring Theory (Cambridge Monographs on Mathematical Physics)
Michael B. Green , John H. Schwarz , and Edward Witten
Manufacturer: Cambridge University Press
ProductGroup: Book
Binding: Paperback

General | Science | Subjects | Books

General | Mathematics | Science | Subjects | Books

General | Physics | Science | Subjects | Books

Mathematical Physics | Physics | Science | Subjects | Books

Look Inside Science Books | Trip | Specialty Stores | Books

All Titles | Qualifying Textbooks - Fall 2007 | Stores | Books

Professional | Qualifying Textbooks - Fall 2007 | Stores | Books

Science | Qualifying Textbooks - Fall 2007 | Stores | Books
Similar Items:

ASIN: 0521357527

Book Description

In recent years, superstring theory has emerged as a promising approach to reconciling general relativity with quantum mechanics and unifying the fundamental interactions. Problems that have seemed insuperable in previous approaches take on a totally new character in the context of superstring theory, and some of them have been overcome. Interest in the subject has greatly increased following a succession of exciting recent developments. This two-volume book attempts to meet the need for a systematic exposition of superstring theory and its applications accessible to as wide an audience as possible.

Customer Reviews:

Classic Introduction.......2006-03-27

At one time volumes I and II of "Superstring theory" would have been essential reading for serious students of string theory. However, the way we think of string theory today is very different from the way it was formulated in these classic texts. The core is still the same, but the advent of D-branes, various dualities and M-theory have radically changed the way we see string theory. This is not to mention all the other progress in string theory such as the extensive work on black hole physics. Still this book should not be missed.

Volume I stands on its own as an excellent introduction to superstring theory. However, other than showing general relativity appears in the low energy limit of string theory, potential observable consequences are mainly put off until volume II. Most of the arguments for the physical relevance of string theory are based on self-consistency and finiteness.

Following a historical tour of the origins of string theory as a dual model, the main topic is introduced, string theory as a candidate for the quantum theory of gravity and providing a grand unified field theory. The obvious question, what makes a theory based on one-dimensional objects is better than one based on zero-dimensional objects, is thoughtfully considered. Several arguments are given. The first chapter closes out with an overview of string interactions.

Starting with the simple physical idea that the action of a string is the area of the worldsheet, the authors develop bosonic string theory. Different approaches to quantizing strings in flat spacetime are presented with two of the main results being the calculation of the critical dimension and the central change.

The flat spacetime calculations are generalized to a curved spacetime. The low energy effective action is derived, with the amazing result that in this limit string theory reproduces general relativity. Conformal invariance clearly plays an important role throughout this, but general conformal field theory is never explicitly developed. I would have liked to seen is a more explicit treatment of general conformal field theory, but that's a matter of personal taste. All this is done in less than 200 pages!

The book then moves on to cover superstring theory. From this point on bosonic and superstrings are considered in parallel where appropriate. It starts off adding fermions onto the worldsheet. This theory is quantized in an approach that parallels that of the bosonic string (operator expansion, light-cone gauge, BRST). It then moves on to show the connection of worldsheet supersymmetry to spacetime supersymmetry.

The types of superstrings developed are Type I, Type IIA, Type IIB and heterotic (with various gauge symmetries). As a side note on perspective, these are described as different string theories, but the advent of M-theory they are currently seen as different solutions to one theory.

The book wraps up with very through calculations of tree level scattering amplitudes.

Undoubtedly this is an excellent book. The only questions are, "How well does it hold up, is it still essential reading"? It definitely holds up very well. I consider it essential reading, however I think the point could be argued. I doubt anybody would argue that people specializing in string theory would profit by reading it.

Should still be required reading.......2003-06-01

Anyone interested in learning string theory could perhaps start with the current formulation involving D-branes and M theories. This is certainly possible and will lead one to the frontiers of research. However, it would not perhaps give one an appreciation of string theory that would be obtained by persuing a study that explains how it arose in the study of the strong interaction . This book, written by three giants in string theory, will give the reader such a study, and was the first book to appear on the subject. The book is a monograph, and not a textbook, since no exercises appear, but it could still serve as a reference and "required reading" for courses in string theory.

The learning of string theory can be a formidable undertaking for those who lack the mathematical background. Indeed, a proper understanding of string theory, not just a forma one, will require a solid understanding of algebraic and differential geometry, algebraic topology, and complex manifolds. There are many books on these subjects, but I do not know of one what will give the student of string theory an in-depth understanding of the relevant mathematics. These two volumes include two rather lengthy chapters on mathematics, one on differential geometry and the other on algebraic geometry. The mastery of these two chapter will give readers a formal understanding of the mathematics, and will allow them to perform calculations in string theory efficiently, but do not give the insight needed for extending its frontiers. There have been a few books published on string theory since these two volumes appeared, but they too fail in this regard (and some even admit to doing so). To gain the necessary insight into the mathematics will entail a very time-consuming search of the early literature and many face-to-face conversations with mathematicians. The "oral tradition" in mathematics is real and one must embed onself in it if a real, in-depth understanding of mathematics is sought.

The physics of string theory though is brought out with incredible skill by the authors, and the historical motivation given in the introduction is the finest in the literature. Now legendary, the origin of string theories in the dual models of the strong interaction is discussed in detail. The Veneziano model, as discussed in this part, has recently become important in purely mathematical contexts, as has most every other construction in string theory. The mathematical results that have arisen from string theory involves some of the most fascinating constructions in all of mathematics, and mathematicians interested in these will themselves be interested in perusing these volumes, but will of course find the approach mathematically non-rigorous.

Some of the other discussions that stand out in the book include: 1. The global aspects of the string world sheet and the origin of the moduli space, along with its connection to Teichmuller space. 2. The world-sheet supersymmetry and the origin of the integers 10 and 26 as being a critical dimension. In this discussion, the authors give valuable insight on a number of matters, one in particular being why the introduction of an anticommuting field mapping bosons to bosons and fermions to fermions does not violate the spin-statistics theorem. 3. The light-cone gauge quantization for superstrings. The authors show that the manifestly covariant formalism is equivalent to the light-cone formalism and is ghost-free in dimension 10. The light-cone gauge is used to quantize a covariant world-sheet action with space-time supersymmetry, with this being Lorentz invariant in dimension 10. This allows, as the authors explain in lucid detail, the unification of bosonic and fermionic strings in a single Fock space. 4. Current algebra on the string world sheet and its origin in the need for distributing charge throughout the string, rather than just at the ends. The origin of heterotic string theory is explained in this context.

Still the best.......2001-06-13

Why I still recommend this book rather than Polchinski's book is because this book presents more motivation and physics of string theory. In the 90s, there was string duality revolution, a side-effect of which is that string theorists neglect experiments.

Average customer rating:

Extensive coverage of phenomenology

General | Science | Subjects | Books

General | Mathematics | Science | Subjects | Books

General | Physics | Science | Subjects | Books

Mathematical Physics | Physics | Science | Subjects | Books

Look Inside Science Books | Trip | Specialty Stores | Books

All Titles | Qualifying Textbooks - Fall 2007 | Stores | Books

Professional | Qualifying Textbooks - Fall 2007 | Stores | Books

Science | Qualifying Textbooks - Fall 2007 | Stores | Books
Similar Items:

ASIN: 0521357535

Book Description

Customer Reviews:

Extensive coverage of phenomenology.......2006-03-27

Volume I of "Superstring theory" presented the fundamentals of string theory. This book builds on those fundamentals and explores the possible observable consequences of string theory. The subtitle "Loop amplitudes, anomalies and phenomenology" provides a good high level view of the content.

While the first volume demonstrated that string theory gives general relativity in the low energy limit, this volume explores some of the possible string theory implications in particle physics and how six of ten dimensions get compactified leaving the familiar four spacetime dimensions.

The first two chapters cover one-loop diagrams in bosonic and superstring theories. The tone is similar to the tree level scattering amplitudes calculations done in volume I. The amplitudes are calculated for both open and closed strings (which of course must be included when you have open strings that interact), the important concepts of moduli space and orbifolds are introduced here. Among the interesting results for the bosonic string are an additional argument for D = 26 and the appearance of an ultraviolet cutoff for the cosmological constant.

Following this is a lucid discussion of anomaly cancellation in Type I theory and path integral methods. Anomaly cancellation in Type IIB theories is considered later in the book, the subject of anomalies reappears throughout the remainder of the book.

The phenomenology discussion starts by studying the low energy effective action. The supersymmetric gauge fields are examined for various string symmetry groups. The background in differential geometry needed to understand gauge theory, as expressed in the language of forms, is presented in an earlier chapter. The gauge fields that arise from compactification are treated in the next chapter, along with anomaly cancellation in four dimensions.

This is followed by a very good, albeit brief, chapter on algebraic geometry. This is obviously not a comprehensive introduction, it sticks to the aspects that are relevant for string theory, for example Calabi-Yau spaces and Hodge numbers. The final chapter uses this mathematical machinery to explore the consequences of geometry of the compactified space may have for particle physics in our four spacetime dimensions.

In my opinion this book holds up even better than volume I, no small feat, especially the latter parts of it. I think anyone specializing in string theory should still consider this required reading. If their emphasis is on string theory as a grand unified theory, or other implications of the low energy limits of string theory, then there's likely little doubt this is required reading.

Beyond Born-Oppenheimer: Electronic Nonadiabatic Coupling Terms and Conical Intersections

Average customer rating:

Beyond Born-Oppenheimer: Electronic Nonadiabatic Coupling Terms and Conical Intersections
Michael Baer
Manufacturer: Wiley-Interscience
ProductGroup: Book
Binding: Hardcover

General | Science | Subjects | Books

General | Physics | Science | Subjects | Books

All Titles | Qualifying Textbooks - Fall 2007 | Stores | Books

Medicine | Qualifying Textbooks - Fall 2007 | Stores | Books

Professional | Qualifying Textbooks - Fall 2007 | Stores | Books

Science | Qualifying Textbooks - Fall 2007 | Stores | Books
Similar Items:

Conical Intersections: Electronic Structure, Dynamics & Spectroscopy (Advanced Series in Physical Chemistry)

ASIN: 0471778915

Book Description

INTRODUCING A POWERFUL APPROACH TO DEVELOPING RELIABLE QUANTUM MECHANICAL TREATMENTS OF A LARGE VARIETY OF PROCESSES IN MOLECULAR SYSTEMS.

The Born-Oppenheimer approximation has been fundamental to calculation in molecular spectroscopy and molecular dynamics since the early days of quantum mechanics. This is despite well-established fact that it is often not valid due to conical intersections that give rise to strong nonadiabatic effects caused by singular nonadiabatic coupling terms (NACTs). In Beyond Born-Oppenheimer, Michael Baer, a leading authority on molecular scattering theory and electronic nonadiabatic processes, addresses this deficiency and introduces a rigorous approach--diabatization--for eliminating troublesome NACTs and deriving well-converged equations to treat the interactions within and between molecules.

Concentrating on both the practical and theoretical aspects of electronic nonadiabatic transitions in molecules, Professor Baer uses a simple mathematical language to rigorously eliminate the singular NACTs and enable reliable calculations of spectroscopic and dynamical cross sections. He presents models of varying complexity to illustrate the validity of the theory and explores the significance of the study of NACTs and the relationship between molecular physics and other fields in physics, particularly electrodynamics.

The first book of its king Beyond Born-Oppenheimer:
* Presents a detailed mathematical framework to treat electronic NACTs and their conical intersections
* Describes the Born-Oppenheimer treatment, including the concepts of adiabatic and diabatic frameworks
* Introduces a field-theoretical approach to calculating NACTs, which offers an alternative to time-consuming ab initio procedures
* Discusses various approximations for treating a large system of diabatic Schrödinger equations
* Presents numerous exercises with solutions to further clarify the material being discussed

Beyond Born-Oppenheimer is required reading for physicists, physical chemists, and all researchers involved in the quantum mechanical study of molecular systems.

Download Description

This book concentrates on the mathematical and physical features of non-adiabatic coupling terms (NACTs) and their conical intersections in quantum chemical calculations. The author distinguishes between two aspects of this subject: (1) The practical one, which implies deriving the relevant equation of motion required for reliable calculations of spectroscopic or dynamical cross sections; and (2) The theoretical one, which concentrates on the study of the NACTs and the relation between molecular physics and other fields in physics, in particular, electrodynamics.

The Art of Molecular Dynamics Simulation

Average customer rating:

Useful, for the right reader
Too much and too little.
A good introduction to Molecular Dynamics
Good book on subject, needs a REAL C second edition
Excellent introduction to MD simulation

The Art of Molecular Dynamics Simulation
D. C. Rapaport
Manufacturer: Cambridge University Press
ProductGroup: Book
Binding: Hardcover

General | Science | Subjects | Books

General | Physics | Science | Subjects | Books

Molecular Physics | Physics | Science | Subjects | Books

Look Inside Science Books | Trip | Specialty Stores | Books

All Deals | Blowout Books | Stores | Books

Science | Blowout Books | Stores | Books

All Titles | Qualifying Textbooks - Fall 2007 | Stores | Books

Professional | Qualifying Textbooks - Fall 2007 | Stores | Books

Science | Qualifying Textbooks - Fall 2007 | Stores | Books
Similar Items:

ASIN: 0521825687

Book Description

In this Second Edition an extensive series of detailed case studies introduces the reader to solutions to a variety of problems connected with the way molecular interactions and motions determine the properties of matter. The methods are widely used in studying phenomena involving everything from the simplest of liquids to highly complex molecules such as proteins. In addition to a significant amount of new material, this edition features completely rewritten software. First Edition Hb (1996): 0-521-44561-2 First Edition Pb (1996): 0-521-59942-3

Customer Reviews:

Useful, for the right reader.......2005-05-10

I'm not sure I'm that reader.

The ideal reader is wholly at home with good bits of analysis - you'll be comfortable with Lagrange multipliers, LU decomposition, quaternion representation of oriented values, and a fair bit else. You won't need the basics of classical physics, including Hamiltonians and a few projections of the Navier-Stokes equations down into tractable form. Non- and in-equilibrium dynamics, smooth and discrete representations, plus their mixed forms - you're prepared to build up from these elements.

You, the ideal reader, are not much of a programmer, though. The book built very much around extensive C sample code. I use the term "C" in some strict syntactic sense, though. The general style reminds me of FORTRAN, but the global data declarations are in the style of pre-1980 BASIC. This book is aimed at the odd mix of capable numerical analyst (which I'm not) and chemist (which I'm not), but naive software developer (which I'm not).

The strength of this book is in its code samples. The author explictly invites modification and extension. The only sane way to modify this code is to understand it thoroughly, and to understand the underlying chemistry, physics, and numerical models.

Maybe this book works well for some people, people that I admire immensely. I just wish it worked better for me.

//wiredweird

Too much and too little........2002-05-30

This book is in some ways a reasonable introduction to MD. It's the only book I know that actually shows the derivatives of energy functions necessary for writing efficient MD code. Unfortunately it does so in a hard to follow way. This is typical of the rest of the text. The example C code is hideous both in format and style. Missing from the book are essential formulae for calculating macroscopic properties from MD simulations. It is probably the best practical guide to writing MD code, but that isn't saying much.

A good introduction to Molecular Dynamics.......2001-08-30

This book constitutes a good introduction to the methods of Molecular Dynamics. Besides clear descriptions of the methods and algorithms, it includes C example implementations commented on the book to illustrate the points. It is almost an introducory 'recipe' book. For advanced tips, Frenkel-Smit will give good lead, but at the cost of less readability and Fortran (pseudo)code.
Certainly, the underlying philosophy of the code may seem awkward initially, but it is not a matter of "C design", rather of coding philosophy and program design. Once you get to understand it, it becomes easy and "natural". And what's even more important: it reflects the program design philosophy in use in the Molecular Modelling field, hence getting used to it will help you understand most existing production code.
The electronic version of the C code (available at the book's web site) is a mesh though: it lacks comments and makes heavy use of conditional compilation to render the examples from a single, convoluted source. The ingenious programmer won't be misled by this however: a simple step with the C preprocessor will distil the actual code. Not to mean it is not inconvenient anyway (sic). Certainly, it would have been a lot better if the authors had separated, cleaned and commented the code for the examples in the electronic version.
Besides, the book comes with additional, not too difficult programming assignments that make for extra fun and deeper understanding.
Once you are done with this book, you'll be in a position to really appreciate and use Frenkel-Smit and other advanced texts.

Good book on subject, needs a REAL C second edition.......2000-08-05

This is a good and honest book on the subject, it needs a second edition in pure C language and not the 'f2c-like' used. Many techiques like linked lists are simple and clear in C but confuse when translated to Fortran (77 or the new 90/95 variants)

Excellent introduction to MD simulation.......2000-03-25

Strengths: Excellent selection of topics, with good references and enough discussion of the underlying scientific theory. Thoughtful and well-written. DO NOT USE MERELY AS A COOKBOOK!

Weaknesses: Antiquated code, basically FORTRAN with a C veneer. Although the code works as is and is blazingly fast, it's not usable as a basis for further code development -- readers will want to recast the ideas and algorithms in their own up-to-date C code. For example, his arrays start at 1; the only data structure is the array (ugh!), there are no structures. Things get hard to understand when he starts packing multiple array indices into a single composite index, then unpacks it (see, e.g., the code on autocorrelation functions, Chap. 5).

However, the awkward code is a blessing in disguise -- write your own and you'll learn an incredible amount! This book gives you all the conceptual tools to do this, and you can use the code supplied (available from the publisher) as a benchmark and check. Actually, there are a few bugs in the code, but considering its complexity (much of which is unavoidable), it is remarkably reliable. In general, the code is optimized for efficiency, not for ease of maintenance or generalization.

Book Description

This comprehensive textbook utilizes Green's functions and the equations derived from them to solve real physical problems in solid-state theoretical physics. Green's functions are used to describe processes in solids and quantum fluids and to address problems in areas such as electron gas, polarons, electron transport, optical response, superconductivity and superfluidity.
The updated third edition features several new chapters on different mean-free paths, Hubbard model, Coulomb blockade, and the quantum Hall effect. New sections have been added, while original sections have been modified to include recent applications.
This text is ideal for third- or fourth-year graduate students and includes numerous study problems and an extensive bibliography.

Customer Reviews:

Good book but so much money.......2006-07-22

This book is massive and covers a huge spectrum of material. Probably not cost effective in comparison to Fetter and Walecka unless you get it for under eighty bucks. I enjoyed it quite a bit until the Postal Service stole it from me.

Containing too many misprints........2001-11-19

Unfortunately, the 3rd edition of Mahan's book contains enormous number of misprints. Sometimes, it is impossible to understand what is meant by the author without consulting the previous edition. For example, in Sec. 4.1.5. the author refers in the text to the equation which apparently should be between Eqs. (4.126) and (4.127) but which had been omitted. At the same time, some evident drawbacks of the previous edition have not been corrected. For example, the definition of the thermodynamic average used in Sec. 3.6 is different from that used in the previous sections, although it is not mentioned in the text. Despite the book is an excellent introduction into the field of Many-Particle Physics, I would recommend to the customer to either buy the previous edition or to wait for a new one.

Bien detaille, comprehensible........1999-03-16

Un excellent livre sur un sujet d'actualite. G. Mahan discute de nombreuses en detaillant a chaque fois les etapes necessaires et en ne negligeant pas les explications ni les liens entre les differentes theories. Vu le prix, courez a votre bibliotheque pour vous le procurer!

Average customer rating:

It is OK.
little defect
This book is worthless
Just a rewrite of Herzberg....
An excellent, well-written textbook.

Molecular Spectroscopy
Jeanne L. McHale
Manufacturer: Prentice Hall
ProductGroup: Book
Binding: Paperback

Analytic | Chemistry | Science | Subjects | Books

Molecular Chemistry | Chemistry | Science | Subjects | Books

General | Science | Subjects | Books

Acoustics & Sound | Physics | Science | Subjects | Books

General | Physics | Science | Subjects | Books

Optics | Physics | Science | Subjects | Books

All Titles | Qualifying Textbooks - Fall 2007 | Stores | Books

Professional | Qualifying Textbooks - Fall 2007 | Stores | Books

Science | Qualifying Textbooks - Fall 2007 | Stores | Books

Look Inside Science Books | Trip | Specialty Stores | Books
Similar Items:

ASIN: 0132290634

Book Description

This rigorous and engaging book presents the basic theories underlying spectroscopy while incorporating modern viewpoints of practical utility in spectroscopy research. Written in a clear, jargon-free style, it covers the quantum mechanical theoretical basis of spectroscopy, modern innovations in spectroscopy theory, such as time-dependent theory, and practical applications of spectroscopy research, including the influence of condensed phases.Begins with a brief review of quantum mechanical principles, then moves on to such areas as the properties of light, bulk electric and magnetic properties of matter, fundamental theories of spectroscopic techniques, experimental arrangements, and finally applications of the electromagnetic spectrum. Studies the time-dependent theoretical approach to interpret frequency domain spectra, allowing readers to focus on the dynamic response of the system. Provides consistent and reasonable notation throughout, frequently uses thought experiments to help readers visualize a physical situation. and poses probing questions in order to stimulate independent thinking and prompt readers to consider potentially paradoxical predictions of theory.For spectroscopists, laser technicians, analytical and physical chemists, and physicists.

Customer Reviews:

It is OK........2007-03-09

It is OK, except that it is not hardcopy, which I knew when I bought it. And I have to protect it very carefully.

little defect.......2007-02-16

A little wrap in the right corner,i didn`t know where is from,maybe in the delivery. That`s what i unsatisfied with!

This book is worthless.......2006-02-24

I used this text in my graduate-level spectroscopy class and my opinion is that it is completely worthless! It is unreadable and frustratingly lacking in examples and instructive ability. Stay away - you are better off using Harris and Bertolucci.

Just a rewrite of Herzberg...........2005-12-21

First impression of this book was good, but after closer inspection, I feel like Dr. McHale just gleaned what she felt was important from Herzberg and slapped it in her own book. It is heavily math based with a significant lack of phenomenological descriptions and big picture items, therefore making the content even more difficult to follow. In multiple cases, concepts were briefly mentioned, but not enough information is given in the text to really understand what she was talking about (satellite transitions/lines for example). Another very bothering issue is the problems at the end of the chapter. The problems are not on the same level of difficulty at the text, making many of them nearly impossible to solve without further explaination which is not contained in the text book. If you are in the market for a low level Spectroscopy book, consider Bernath's, or better yet, just get Herzberg's books, which are the seminal books on this very beautiful portion of Physics and Chemistry.

An excellent, well-written textbook........2001-12-12

One of the few textbooks I have encountered which I consider well written from a both a scientific and a stylistic perspective. Jeanne McHale provides the clearest, most coherent presentation of the book's topic that I have seen. If the reader is encountering the material for the first time, I'd suggest using this book in conjunction with another, as there are details which are skimmed over here in the interest of presenting a cohesive development. But for a clear picture of the field, I don't know a better place to turn!

Structure And Properties of Atomic Nanoclusters

Average customer rating:

Comprehensive and clear.

Structure And Properties of Atomic Nanoclusters
Julio A. Alonso
Manufacturer: Imperial College Press
ProductGroup: Book
Binding: Hardcover

Astronomy | Astronomy | Science | Subjects | Books

General | Science | Subjects | Books

General | Physics | Science | Subjects | Books

Nanostructures | Physics | Science | Subjects | Books

All Titles | Qualifying Textbooks - Fall 2007 | Stores | Books
ASIN: 1860945511

Customer Reviews:

Comprehensive and clear........2007-01-09

The book covers most aspects of two decades of cluster physics. The fundamental research on most cluster types (metallic, covalent, etc) is reviewed, paying attention both to the experimental aspects, and to the theoretical interpretations. Of course, the field is nowadays vast, and some topics may be only shallowly commented, but I think that the list of references may help on this.

Books:

Books Index

Books Home

Recommended Books