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;
1997-01-01
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.
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