Using CIPSI nodes in diffusion Monte Carlo

Michel Caffarel; Thomas Applencourt; Emmanuel Giner; Anthony Scemama

doi:10.1021/bk-2016-1234.ch002

Using CIPSI nodes in diffusion Monte Carlo

Chemical Physics 2017-04-20 v2

Authors: 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.

Keywords

monte carlo simulation

Cite

@article{arxiv.1607.06742,
  title  = {Using CIPSI nodes in diffusion Monte Carlo},
  author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
  journal= {arXiv preprint arXiv:1607.06742},
  year   = {2017}
}

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