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 i...

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Détails bibliographiques
Cote:Libro Electrónico
Auteur principal: Hammond, B. L.
Autres auteurs: Lester, W. A., Reynolds, Peter J. (Peter James)
Format: Électronique eBook
Langue:Inglés
Publié: Singapore ; River Edge, NJ : World Scientific, ©1994.
Collection:World scientific lecture and course notes in chemistry ; v. 1.
Sujets:
Quantum chemistry.
Monte Carlo method.
Chimie quantique.
Méthode de Monte-Carlo.
SCIENCE > Chemistry > Physical & Theoretical.
Monte Carlo method
Quantum chemistry
Monte-Carlo-Simulation
Quantenchemie
Monte-Carlo, Méthode de.
Méthodes ab initio (chimie quantique)
Accès en ligne:Texto completo
Table des matières:
  • 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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