Work

Introduction to the diffusion Monte Carlo method

Year: 1996

Type: article

Abstract: 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+2 ion and of the H2 molecule. A computer program on which the sample calculations are based is available upon request.

Source: American Journal of Physics

DOI: 10.1119/1.18168

Authors: Ioan Kosztin, Byron Faber, Klaus Schulten

Institution: University of Illinois Urbana-Champaign

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: National Science Foundation, University of Illinois at Urbana-Champaign

Award: Advanced Computational Approaches to Biomolecular Modelling and Structure Determination