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arXiv · 1607.06742

Using CIPSI nodes in diffusion Monte Carlo

Michel Caffarel·Thomas Applencourt·Emmanuel Giner·Anthony Scemama
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Abstract

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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Michel Caffarel, Thomas Applencourt, Emmanuel Giner, Anthony Scemama. 2016-07-22. Using CIPSI nodes in diffusion Monte Carlo. https://doi.org/10.1021/bk-2016-1234.ch002

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