Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods van Dominik Marx and Jurg Hutter is an English-language textbook aimed at ab initio molecular dynamics. This reference work covers the first coherent presentation of this rapidly growing research method and is intended for graduate students and researchers in physics and computer science.
The book discusses the theory and advanced methods of molecular dynamics, integrating molecular dynamics and electronic structure calculations. It provides systematic derivations of techniques within ab initio molecular dynamics, including a clear explanation of the Car-Parrinello approach and correcting common misconceptions in the literature.
Practical applications include pseudo-code and software for widely used electronic structure codes based on plane waves. This makes it a valuable tool for understanding, evaluating, and improving software within this research field.
The content closely aligns with topics such as condensed matter physics, computer science, and the physics of solids and liquids. This book is an essential reference work for those interested in ab initio molecular dynamics and related disciplines.