Ab initio molecular dynamics : basic theory and advanced methods / Dominik Marx and Jürg Hutter.

Format:

Book

Author/Creator:

Marx, Dominik, author.

Hutter, Jürg, author.

Language:

English

Subjects (All):

Molecular dynamics--Computer simulation.

Molecular dynamics.

Physical Description:

1 online resource (x, 567 pages) : digital, PDF file(s).

Place of Publication:

Cambridge : Cambridge University Press, 2009.

Language Note:

English

Summary:

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.

Contents:

Setting the stage : why ab initio molecular dynamics?

Getting started : unifying MD and electronic structure

Implementation : using the plane wave basis set

Atoms with plane waves : accurate pseudopotentials

Beyond standard ab initio molecular dynamics

Beyond norm-conserving pseudopotentials

Computing properties

Parallel computing

From materials to biomolecules

Properties from ab initio simulations.

Notes:

Title from publisher's bibliographic system (viewed on 05 Oct 2015).

Includes bibliographical references and index.

ISBN:

1-107-20216-7

1-139-63787-8

1-282-39059-7

0-511-64614-3

9786612390593

0-511-65023-X

0-511-53242-3

0-511-53151-6

0-511-60963-9

0-511-53333-0

OCLC:

667028408