Projector Monte Carlo method based on Slater determinants: a new sampling method for singlet state calculations

被引：0
作者：
Yuhki Ohtsuka
Shigeru Nagase
机构：
[1] Institute for Molecular Science,Department of Theoretical and Computational Molecular Science
来源：
Theoretical Chemistry Accounts | 2011年 / 130卷
关键词：
Quantum Monte Carlo; New sampling method; Full-CI; Slater determinants; Singlet state calculation;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
A new sampling method is proposed for projector Monte Carlo (PMC) calculations based on Slater determinants (SD) in singlet states. Using the symmetry of the α and β electron determinants, the number of configurations to be considered can be about one-half of the original sampling. We applied the new sampling to the PMC-SD calculations of the H2O molecule in the ground state. The results were always improved by the new sampling method both for the equilibrium and for bond-stretched structures.
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页码：501 / 505
页数：4
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