Quantum Monte Carlo study of first-row atoms using transcorrelated variational Monte Carlo trial functions.
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.
Prasad
Rajendra
R
Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720-1460, USA.
Umezawa
Naoto
N
Domin
Dominik
D
Salomon-Ferrer
Romelia
R
Lester
William A
WA