Ab Initio Molecular Dynamics

Erscheinungsjahr 2012
ISBN: 978-1-107-66353-4
Verlag: Cambridge University Press

Buch, Englisch, 584 Seiten, Format (B × H): 170 mm x 244 mm, Gewicht: 984 g

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.

Autoren/Hrsg.

Marx, Dominik

Hutter, Jürg

Fachgebiete

• Naturwissenschaften Physik Physik Allgemein Theoretische Physik, Mathematische Physik, Computerphysik
• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie
• Naturwissenschaften Physik Angewandte Physik Chemische Physik
• Naturwissenschaften Physik Quantenphysik Atom- und Molekülphysik

Inhaltsverzeichnis

Preface; 1. Setting the stage: why ab initio molecular dynamics?; Part I. Basic Techniques: 2. Getting started: unifying MD and electronic structure; 3. Implementation: using the plane wave basis set; 4. Atoms with plane waves: accurate pseudopotentials; Part II. Advanced Techniques: 5. Beyond standard ab initio molecular dynamics; 6. Beyond norm-conserving pseudopotentials; 7. Computing properties; 8. Parallel computing; Part III. Applications: 9. From materials to biomolecules; 10. Properties from ab initio simulations; 11. Outlook; Bibliography; Index.

Über Autor(innen)

Marx, Dominik
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.

Hutter, Jürg
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.