Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions

被引：63

作者：

Deustua, J. Emiliano ^{[1
]}

Magoulas, Ilias ^{[1
]}

Shen, Jun ^{[1
]}

Piecuch, Piotr ^{[1
,2
]}

机构：

[1] Michigan State Univ, Dept Chem, E Lansing, MI 48824 USA

[2] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2018年 / 149卷 / 15期

关键词：

CORRELATION-ENERGY EXTRAPOLATION; MATRIX RENORMALIZATION-GROUP; QUADRUPLY EXCITED CLUSTERS; APPROXIMATE ACCOUNT; DOUBLES MODEL; EXPANSION; CCSD; ALGORITHM; FORMALISM; SINGLES;

D O I：

10.1063/1.5055769

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：

We propose to accelerate convergence toward full configuration interaction (FCI) energetics by using the coupled-cluster approach, in which singly and doubly excited clusters, needed to determine the energy, are iterated in the presence of their three- and four-body counterparts extracted from FCI quantum Monte Carlo (FCIQMC) propagations. Preliminary calculations for the water molecule at the equilibrium and stretched geometries show that we can accurately extrapolate the FCI energetics based on the early stages of FCIQMC propagations. Published by AIP Publishing.

引用

页数：6

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