Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods

Abstract

Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods , Dominik Marx and Jürg Hutter  Cambridge U. Press, New York, 2009. $80.00 (567 pp.). ISBN 978-0-521-89863-8 The dynamics of molecules in a material or a chemical reaction can be simulated by calculating the time history of the internuclear coordinates according to the potential that governs internuclear motion. By the Born-Oppenheimer approximation, the potential is the electronic energy plus internuclear repulsion evaluated at a fixed internuclear configuration. Such simulations are useful in areas as diverse as nanoscale science, quantum photochemistry, combustion, biochemistry, catalysis, and atmospheric and environmental chemistry.