Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods

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Dominik MarxCambridge University PressEdition: Reprint, 10/4/2012EAN 9781107663534, ISBN10: 1107663539Paperback, 578 pages, 24.7 x 17.4 x 3.3 cmLanguage: EnglishAb 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.Preface1. Setting the stagewhy ab initio molecular dynamics?Part I. Basic Techniques2. Getting startedunifying MD and electronic structure3. Implementationusing the plane wave basis set4. Atoms with plane wavesaccurate pseudopotentialsPart II. Advanced Techniques5. Beyond standard ab initio molecular dynamics6. Beyond norm-conserving pseudopotentials7. Computing properties8. Parallel computingPart III. Applications9. From materials to biomolecules10. Properties from ab initio simulations11. OutlookBibliographyIndex. Show more