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通讯:通过全组态相互作用量子蒙特卡罗波函数的聚类分析来逼近精确量子化学。

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

机构信息

Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA.

出版信息

J Chem Phys. 2018 Oct 21;149(15):151101. doi: 10.1063/1.5055769.

Abstract

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.

摘要

我们提议通过使用耦合簇方法来加速向完全组态相互作用(FCI)能量的收敛,其中在存在从 FCI 量子蒙特卡罗(FCIQMC)传播中提取的其三体和四体对应物的情况下,迭代单重激发和双重激发簇,以确定能量。对于平衡和拉伸几何形状的水分子的初步计算表明,我们可以基于 FCIQMC 传播的早期阶段准确外推 FCI 能量。

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