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Introduction to the diffusion Monte Carlo method

 

作者: Ioan Kosztin,   Byron Faber,   Klaus Schulten,  

 

期刊: American Journal of Physics  （AIP Available online 1996）
卷期: Volume 64, issue 5  

页码: 633-644

 

ISSN:0002-9505

 

年代: 1996

 

DOI:10.1119/1.18168

 

出版商: American Association of Physics Teachers

 

关键词: MONTE CARLO METHOD;DIFFUSION;GROUND STATES;WAVE FUNCTIONS;HARMONIC OSCILLATORS;HYDROGEN;HYDROGEN IONS;SCHROEDINGER EQUATION;FEYNMAN PATH INTEGRAL;FOURIER HEAT EQUATION;02.70;03.65;05.40

 

数据来源: AIP

 

摘要:

A self‐contained and tutorial presentation of the diffusion Monte Carlo method for determining the ground state energy and wave function of quantum systems is provided. First, the theoretical basis of the method is derived and then a numerical algorithm is formulated. The algorithm is applied to determine the ground state of the harmonic oscillator, the Morse oscillator, the hydrogen atom, and the electronic ground state of the H+2ion and of the H2molecule. A computer program on which the sample calculations are based is available upon request.

 

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