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