This book presents the basic theory and application 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 distinguishing features of this book are:
Review of ab initio quantum chemistry; introduction to Monte Carlo methods; the variational Monte Carlo method; quantum Monte Carlo; exact Green's function methods; released node methods; excited states; properties other than energy; determination of interaction potentials, stationary geometries, energy derivatives; valence-electron and acceleration methods.
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- ID: 9789810203214
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