使用转相关变分蒙特卡罗试探函数对第一行原子进行量子蒙特卡罗研究。

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

作者信息

Prasad Rajendra, Umezawa Naoto, Domin Dominik, Salomon-Ferrer Romelia, Lester William A

机构信息

Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720-1460, USA.

出版信息

J Chem Phys. 2007 Apr 28;126(16):164109. doi: 10.1063/1.2715581.

DOI:10.1063/1.2715581

PMID:17477591

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.

摘要

已针对第一周期原子（从锂到氖）研究了使用互相关变分蒙特卡罗（TC-VMC）方法构建用于固定节点扩散蒙特卡罗（DMC）能量计算的试探函数的效果。将计算得到的能量与使用从哈特里-福克和密度泛函理论水平构建的试探函数所获得的固定节点DMC能量进行了比较。尽管使用TC-VMC试探函数使VMC能量有了显著提高，但对于所研究的第一周期原子，使用这些试探函数并未观察到DMC能量有所改善。讨论了这些结果对试探波函数节点的影响。