Recent Advances in Quantum Monte Carlo Methods

By: W.A. Lester (Editor)

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Hardcover | 1 December 1996

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The quantum Monte Carlo (QMC) method is gaining interest as a complement to basis set "ab initio" methods in cases where high accuracy computation of atomic and molecular properties is desired. This volume focuses on recent advances in this area. QMC as used here refers to methods that directly solve the Schrodinger equation, for example, diffusion and Green's function Monte Carlo, as well as variational Monte Carlo. The latter is an approach to computing atomic and molecular properties by the Monte Carlo method that has fundamental similarities to basis set methods with the exception that the limitation to one-particle basis functions to facilitate integral evaluation is avoided. This feature makes possible the consideration of many-body wave functions containing explicitly interparticle distances - a capability common to all variants of QMC.

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Preface
Analytical Wavefunctions from Quantum Monte Carlo Simulations	p. 1
Quantum Monte Carlo: Direct Determination of the Difference between True and Trial Wavefunctions	p. 21
Atomic Calculations Using Variational Monte Carlo	p. 39
Recent Progress in QMC Simulations of Systems with Multiple Time Scales: Hybrid Nonadiabatic QMC	p. 65
Quantum Monte Carlo Calculations with Multi-Reference Trial Wave Functions	p. 73
Quantum Monte Carlo Calculation of Atoms and Molecules	p. 99
Quantum Monte Carlo with Pseudopotentials for Electronic Structure of Atoms and Molecules	p. 117
Quantum Monte Carlo Study of Si and C Molecular Systems	p. 133
Positrons: A Challenge and Opportunity for QMC	p. 163
All-Electron Monte Carlo Calculations of Heavy Atom Systems	p. 181
Quantum Monte Carlo Method with Model Potentials	p. 189
Monte Carlo Optimization of Trial Wave Functions in Quantum Mechanics and Statistical Mechanics	p. 201
Subject Index	p. 229
Table of Contents provided by Blackwell. All Rights Reserved.

Recent Advances in Quantum Monte Carlo Methods

At a Glance

Hardcover

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