Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods Van Dominik Marx and Jurg Hutter is an English-language textbook about ab initio molecular dynamics. This reference work is intended for professionals and researchers in chemistry and physics.
This title provides the first coherent presentation of the theory and advanced methods within ab initio molecular dynamics. The book covers fundamental principles and practical applications, including a comprehensive explanation of the Car-Parrinello approach and other commonly used techniques.
With systematic derivations, pseudo-code, and programming examples for electronic structure codes, the book supports both beginners and developers who want to improve their code. The content connects to fields such as physical chemistry and condensed matter.
This textbook is indispensable for anyone who wants to delve into molecular dynamics and ab initio molecular methods in research and professional practice.