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World Scientific Lecture and Course Notes in Chemistry - Vol. 1
MONTE CARLO METHODS IN AB INITIO QUANTUM CHEMISTRY
by B L Hammond (Fujitsu America, Inc.), W A Lester, Jr. (University of California, Berkeley) & P J Reynolds (Office of Naval Research)
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:
- Clear 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.
- Commentary on the important features that distinguish this stochastic approach from ab initio methods.
Contents:
- Introduction to Monte Carlo Methods
- Variational Methods
- Green's
Function Methods
- Treating Fermions
- Variational Trial Functions
- Excited States
- Electronic Properties
- Derivatives and Finite Differences
- Heavy Atoms
- Atomic Units
- Evaluating the Trial Function
- Sample Diffusion Monte Carlo Program
Readership: Chemists and physicists.
| 320pp |
Pub. date: Mar 1994 |
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