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Monte Carlo methods in ab initio quantum chemistry

Author: B L Hammond; W A Lester; Peter J Reynolds
Publisher: Singapore ; River Edge, NJ : World Scientific, ©1994.
Series: World scientific lecture and course notes in chemistry, v. 1.
Edition/Format:   eBook : Document : EnglishView all editions and formats
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  Read more...
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Genre/Form: Electronic books
Additional Physical Format: Print version:
Hammond, B.L.
Monte Carlo methods in ab initio quantum chemistry.
Singapore ; River Edge, NJ : World Scientific, ©1994
(DLC) 93047070
(OCoLC)29594695
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: B L Hammond; W A Lester; Peter J Reynolds
ISBN: 9789814317245 9814317241
OCLC Number: 842919972
Description: 1 online resource (xiv, 304 pages) : illustrations.
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.
Series Title: World scientific lecture and course notes in chemistry, v. 1.
Responsibility: B.L. Hammond, W.A. Lester, Jr., P.J. Reynolds.

Abstract:

Presents the basic theory and applications 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  Read more...

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