Introduction to the diffusion Monte Carlo method

DOI PDF 2 Citations
  • Ioan Kosztin
    Department of Physics, University of Illinois at Urbana-Champaign, 1110 West Green Street, Urbana, Illinois 61801
  • Byron Faber
    Department of Physics, University of Illinois at Urbana-Champaign, 1110 West Green Street, Urbana, Illinois 61801
  • Klaus Schulten
    Department of Physics, University of Illinois at Urbana-Champaign, 1110 West Green Street, Urbana, Illinois 61801

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<jats:p>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.</jats:p>

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