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Introduction to the Diffusion Monte Carlo Method

Ioan Kosztin·Byron Faber·Klaus Schulten
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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 H2+ ion and of the H2 molecule. A computer program on which the sample calculations are based is available upon request.

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Ioan Kosztin, Byron Faber, Klaus Schulten. 1997-02-20. Introduction to the Diffusion Monte Carlo Method. https://doi.org/10.1119/1.18168

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