Communication: Stochastic evaluation of explicitly correlated second-order many-body perturbation energy

Soohaeng Yoo Willow, Jinmei Zhang, Edward F. Valeev, So Hirata

Research output: Contribution to journalArticle

Abstract

A stochastic algorithm is proposed that can compute the basis-set-incompleteness correction to the second-order many-body perturbation (MP2) energy of a polyatomic molecule. It evaluates the sum of two-, three-, and four-electron integrals over an explicit function of electron-electron distances by a Monte Carlo (MC) integration at an operation cost per MC step increasing only quadratically with size. The method can reproduce the corrections to the MP2/cc-pVTZ energies of H2O, CH4, and C6H6 within a few mEh after several million MC steps. It circumvents the resolution-of-the-identity approximation to the nonfactorable three-electron integrals usually necessary in the conventional explicitly correlated (R12 or F12) methods.

Original languageEnglish (US)
Article number4862255
JournalJournal of Chemical Physics
Volume140
Issue number3
DOIs
StatePublished - Feb 10 2014

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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