Download PDF Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods, by Dominik Marx, Jürg Hutter
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Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods, by Dominik Marx, Jürg Hutter
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Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
- Sales Rank: #1779850 in eBooks
- Published on: 2009-04-30
- Released on: 2009-04-30
- Format: Kindle eBook
Review
"A student or newcomer to the field of molecular dynamics will find the approaches discussed in Ab Initio Molecular Dynamics a good place to start. The text is written clearly and informed by the state-of-the-art research experiences of the authors themselves. Reading it is a valuable experience akin to spending time in their research groups."
Donald G. Truhler, University of Minnesota, Minneapolis for Physics Today
About the Author
Dominik Marx is Chair of Theoretical Chemistry at Ruhr-Universität, Bochum, Germany. His main areas of research are in studying the dynamics and reactions of complex molecular many-body systems and the development of novel ab initio simulation techniques.
Jürg Hutter is a Professor at the Physical Chemistry Institute at the University of Zürich in Switzerland, where he researches problems in theoretical chemistry, in particular, methods for large-scale density functional calculations.
Most helpful customer reviews
4 of 4 people found the following review helpful.
Very comprehensive and advanced
By man
I am a computer science professional and bought this book to learn about ab-initio molecular simulation. I had no prior experience in molecular simulation but i was knowledgeable about quantum mechanics.
This book is very comprehensive and has an extensive list of references. Its very advanced and seem to cover almost everything in ab-initio molecular simulation with car-parrinello method. Its not very easy to read because of the vast number of concepts/research that is involved in describing a particular method. If you are new to this field, you might need few other books/papers to refer to in order to understand this properly. For example, i used an introductory book on density functional theory as a reference while reading this book. In short, the book assumes the reader knows flowing areas:
1. Fundamentals of quantum mechanics
2. Fundamentals of density functional theory
3. Fundamentals of Hatree-Fock theory and slator determinant
4. Advanced mathematics used in quantum mechanics (vectors, operators, advanced integration)
The first two chapters are available online for free. For some one who does not need all the advanced details, those two chapters are enough as a start.
3 of 3 people found the following review helpful.
Best Overview of QMD
By Cheryl A. Laidig
This is the best introductory/survey available for quantum molecular dynamics. I am knowledgeable in tradition quantum chemistry and classical MD, but am a novice in QMD. This book straightened out several misconceptions I had. It is readable and starts from the basics. Advanced undergrads and graduate students in chemistry, physics, etc. should be able to handle the theory portions of the book. Highly Recommended. Bill Laidig
1 of 3 people found the following review helpful.
Great!
By Joaquin
This book is a really great references for scientific that work in ab-initio area, in particular molecular dynamics. this book have a loot of information and good references.
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