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

Author Hammond, B. L.
Series World scientific lecture and course notes in chemistry ; v. 1
World scientific lecture and course notes in chemistry ; v. 1.
Subject Quantum chemistry.
Monte Carlo method.
Alt Name Lester, W. A.
Reynolds, Peter J. (Peter James)
Description 1 online resource (xiv, 304 pages) : illustrations.
polychrome rdacc
Bibliography Note Includes bibliographical references (pages 287-304).
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.
Note Print version record.
ISBN 9789814317245 (electronic bk.)
9814317241 (electronic bk.)
OCLC # 842919972
Additional Format Print version: Hammond, B.L. Monte Carlo methods in ab initio quantum chemistry. Singapore ; River Edge, NJ : World Scientific, ©1994 9810203217 (DLC) 93047070 (OCoLC)29594695

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