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Book Cover
Author Hammond, B. L

Title Monte Carlo methods in ab initio quantum chemistry / B.L. Hammond, W.A. Lester, Jr., P.J. Reynolds
Published Singapore ; River Edge, NJ : World Scientific, ©1994


Description 1 online resource (xiv, 304 pages) : illustrations
Series World scientific lecture and course notes in chemistry ; v. 1
World scientific lecture and course notes in chemistry ; v. 1.
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
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
Bibliography Includes bibliographical references (pages 287-304)
Notes Print version record
Subject Quantum chemistry.
Monte Carlo method.
SCIENCE -- Chemistry -- Physical & Theoretical.
Monte Carlo method.
Quantum chemistry.
Chimie quantique.
Monte-Carlo, Méthode de.
Méthodes ab initio (chimie quantique)
Form Electronic book
Author Lester, W. A
Reynolds, Peter J. (Peter James)
ISBN 9789814317245