Pfaffian pairing wave functions in electronic-structure quantum Monte Carlo simulations

M. Bajdich, L. Mitas, G. Drobný, L. K. Wagner, Kevin Schmidt

Research output: Contribution to journalArticlepeer-review

85 Scopus citations

Abstract

We investigate the accuracy of trial wave functions for quantum Monte Carlo based on Pfaffian functional form with singlet and triplet pairing. Using a set of first row atoms and molecules we find that these wave functions provide very consistent and systematic behavior in recovering the correlation energies on the level of 95%. In order to get beyond this limit we explore the possibilities of multi-Pfaffian pairing wave functions. We show that a small number of Pfaffians recovers another large fraction of the missing correlation energy comparable to the larger-scale configuration interaction wave functions. We also find that Pfaffians lead to substantial improvements in fermion nodes when compared to Hartree-Fock wave functions.

Original languageEnglish (US)
Article number130201
JournalPhysical Review Letters
Volume96
Issue number13
DOIs
StatePublished - 2006

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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