An improved transition matrix for variational Monte Carlo calculations is proposed. This matrix allows the use of larger time steps than the usual Langevin-based transition matrix and provides efficient sampling of electron positions in both the core and valence regions. Its efficiency and accuracy in predictions of energies for hydrogen-like systems and for the neon atom are demonstrated.

An improved transition matrix for variational quantum Monte Carlo

MELLA, MASSIMO;
1997

Abstract

An improved transition matrix for variational Monte Carlo calculations is proposed. This matrix allows the use of larger time steps than the usual Langevin-based transition matrix and provides efficient sampling of electron positions in both the core and valence regions. Its efficiency and accuracy in predictions of energies for hydrogen-like systems and for the neon atom are demonstrated.
<Go to ISI>://WOS:A1997WF89300028
Mella, Massimo; A., Luchow; J. B., Anderson
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11383/1735852
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