Quantum Monte Carlo study of first-row atoms using transcorrelated variational Monte Carlo trial functions

被引：13

作者：

Prasad, Rajendra ^{[1
]}

Umezawa, Naoto

Domin, Dominik

Salomon-Ferrer, Romelia

Lester, William A., Jr.

机构：

[1] Univ Calif Berkeley, Dept Chem, Kenneth S Pitzer Ctr Theoret Chem, Berkeley, CA 94720 USA

[2] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA

[3] Natl Inst Mat Sci, Nanomat Lab, Tsukuba, Ibaraki 3050044, Japan

来源：

JOURNAL OF CHEMICAL PHYSICS | 2007年 / 126卷 / 16期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1063/1.2715581

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (c) 2007 American Institute of Physics.

引用

页数：5

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