在扩散蒙特卡罗中使用CIPSI节点

arXiv: Chemical Physics Pub Date : 2016-07-22 DOI:10.1021/bk-2016-1234.ch002

M. Caffarel, T. Applencourt, E. Giner, A. Scemama

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引用次数: 32

摘要

介绍并讨论了最近提出的DMC-CIPSI方法的几个方面，包括使用选择的配置相互作用(SCI)方法，如CIPSI(使用微扰选择迭代完成的配置相互作用)来构建扩散蒙特卡罗(DMC)计算的准确节点。通过对双原子分子和基准G1集的大量计算来说明主要思想。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Using CIPSI nodes in diffusion Monte Carlo

Several aspects of the recently proposed DMC-CIPSI approach consisting in using selected Configuration Interaction (SCI) approaches such as CIPSI (Configuration Interaction using a Perturbative Selection done Iteratively) to build accurate nodes for diffusion Monte Carlo (DMC) calculations are presented and discussed. The main ideas are illustrated with a number of calculations for diatomics molecules and for the benchmark G1 set.

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arXiv: Chemical Physics

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