Monte Carlo Methods In Ab Initio Quantum Chemistry

This book presents the basic theory and applications of the Monte Carlo method to the electronic structure of atoms and molecules. It assumes no previous knowledge of the subject, only a knowledge of molecular quantum mechanics at the first-year graduate level. A working knowledge of traditional ab initio quantum chemistry is helpful, but not essential. Some special features of this book are: exposition of the basic theory at a level to facilitate independent study; discussion of the various versions of the theory: diffusion Monte Carlo, Green’s function Monte Carlo, and release node Monte Carlo; and commentary on the important features that distinguish this stochasic approach from ab initio methods.