A version of diffusion Monte Carlo method based on random grids of coherent states. II. Six-dimensional simulation of electronic states of H2

A version of diffusion Monte Carlo method based on random grids of coherent states. II. Six-dimensional simulation of electronic states of H2

We report a new version of the diffusion Monte Carlo (DMC) method, based on coherent-state quantum mechanics. Randomly selected grids of coherent states in phase space are used to obtain numerical imaginary time solutions of the Schrodinger equation, with an iterative refinement technique to improve...

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Veröffentlicht in:The Journal of chemical physics 2005-06, Vol.122 (22), p.224109-224109
Hauptverfasser: Shalashilin, Dmitrii V, Child, Mark S
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container_title The Journal of chemical physics
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creator Shalashilin, Dmitrii V
Child, Mark S
description We report a new version of the diffusion Monte Carlo (DMC) method, based on coherent-state quantum mechanics. Randomly selected grids of coherent states in phase space are used to obtain numerical imaginary time solutions of the Schrodinger equation, with an iterative refinement technique to improve the quality of the Monte Carlo grid. Accurate results were obtained, for the appropriately symmetrized two lowest states of the hydrogen molecule, by Monte Carlo sampling and six-dimensional propagation in the full phase space.
doi_str_mv 10.1063/1.1926269
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title A version of diffusion Monte Carlo method based on random grids of coherent states. II. Six-dimensional simulation of electronic states of H2
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