General Bibliographical References

This folder holds the following references to publications, sorted by year and author. There are 3 references in this bibliography folder .

Ab Initio Molecular Dynamics

Cambridge University Press.
Marx, D and Hutter, J (2009).

Abstract

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 in order that readers can 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 also 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.

URL: https://www.cambridge.org/gb/academic/subjects/physics/mathematical-methods/ab-initio-molecular-dynamics-basic-theory-and-advanced-methods?format=HB&isbn=9780521898638

New Advances in Chemistry and Material Science with CPMD and Parallel Computing

Parallel Computing, 26:819-842
Andreoni, W and Curioni, A (2000).

Abstract

A short overview is presented of the density functional theory and molecular dynamics (DFT-MD) method and of a code (CPMD) based on a plane wave scheme. Its power is shown through the survey of specific applications to diverse frontier areas of chemistry and materials science that make use of parallel computing.

URL: https://www.sciencedirect.com/science/article/pii/S0167819100000144?via%3Dihub

Ab-initio Molecular Dynamics: Theory and Implementation

In: Modern Methods and Algorithms of Quantum Chemistry, ed. by J. Grotendorst. Forschungszentrum Jülich, chap. 13, pp. 301-449.
Marx, D and Hutter, J (2000).

Abstract

Computational quantum chemistry has long promised to become a major tool for the study of molecular properties and reaction mechanisms. The fundamental methods of quantum chemistry date back to the earliest days of quantum mechanics in the first decades of the twentieth century. However, widespread quantitative applications have only become common practice in recent times, primarily because of the explosive developments in computer hardware and the associated achievements in the design of new and improved theoretical methods and computational techniques. The significance of these advances in computational quantum chemistry is unterlined by the 1998 chemistry Nobel prize to Walter Kohn and John Pople; this award also documents the increasing acceptance of computer simulations and scientific computing as an important research method in chemistry.

URL: https://juser.fz-juelich.de/record/44658/files/Band_3_Winterschule.pdf