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Quantum Monte Carlo study of first-row atoms using transcorrelated variational Monte Carlo trial functions
Rajendra Prasad1, Naoto Umezawa, Dominik Domin
1Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720-1460, USA.
Abstract:
The effect of using the transcorrelated variational Monte Carlo (TC-VMC) approach to construct a trial function for fixed node diffusion Monte Carlo (DMC) energy calculations has been investigated for the first-row atoms, Li to Ne. The computed energies are compared with fixed node DMC energies obtained using trial functions constructed from Hartree-Fock and density functional levels of theory. Despite major VMC energy improvement with TC-VMC trial functions, no improvement in DMC energy was observed using these trial functions for the first-row atoms studied. The implications of these results on the nodes of the trial wave functions are discussed.
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