Explicitly correlated projector Monte Carlo method based on Slater determinants (PMC-SD-F12 method)

被引：10

作者：

Ohtsuka, Yuhki ^{[1
]}

Ten-no, Seiichiro ^{[1
]}

机构：

[1] Kobe Univ, Grad Sch Syst Informat, Kobe, Hyogo 6578501, Japan

来源：

THEORY AND APPLICATIONS IN COMPUTATIONAL CHEMISTRY: THE FIRST DECADE OF THE SECOND MILLENNIUM | 2012年 / 1456卷

关键词：

Quantum Monte Carlo; Full-CI; F12; method;

D O I：

10.1063/1.4730647

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We propose the explicitly correlated projector Monte Carlo method based on Slater determinants (PMC-SD-F12 method) for accurate calculations of correlated wave functions. The F12 similarity transformed Hamiltonian is used to calculate the transition probabilities, weights, and electronic energies in the PMC-SD-F12 method. Test applications show that the energy convergence against the quality of basis set is accelerated compared to the PMC-SD method. The correlation energy using aug-cc-pCVQZ basis gave good agreement with the best values available in the literature.

引用

页码：97 / 100

页数：4