Monte Carlo methods in ab initio quantum chemistry
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 th…
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- Full title :Monte Carlo methods in ab initio quantum chemistry / B.L. Hammond, W.A. Lester, Jr., P.J. Reynolds.
Summary
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 n.
Read More ↓Edition Statements
- Publication Date:©1994.
Publication Statements
- Publisher(s):World Scientific
- Place of Publication:Singapore
- Language:eng
- Publication Date:©1994.
The Physical Object
- Description:1 online resource (xiv, 304 pages) : : illustrations
Edition Identifiers
- ISBN:9789814317245, 9814317241
- oclc:ocn842919972
- LC Classification:QD462
- Dewey Decimal:541.2/8/01519282
Table of Contents
1. Introduction to Monte Carlo Methods -- 2. Variational Methods -- 3. Green's Function Methods -- 4. Treating Fermions -- 5. Variational Trial Functions -- 6. Excited States -- 7. Electronic Properties -- 8. Derivatives and Finite Differences -- 9. Heavy Atoms -- A: Atomic Units -- B: Evaluating the Trial Function -- C: Sample Diffusion Monte Carlo Program.
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