Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods

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

Research output: Contribution to journalArticlepeer-review

79 Scopus citations

Abstract

We investigate pfaffian trial wavefunctions with singlet and triplet pair orbitals by quantum Monte Carlo methods. We present mathematical identities and the key algebraic properties necessary for efficient evaluation of pfaffians. Following upon our previous study, we explore the possibilities of expanding the wavefunction in linear combinations of pfaffians. We observe that molecular systems require much larger expansions than atomic systems and linear combinations of a few pfaffians lead to rather small gains in correlation energy. We also test the wavefunction based on fully antisymmetrized product of independent pair orbitals. Despite its seemingly large variational potential, we do not observe additional gains in correlation energy. We find that pfaffians lead to substantial improvements in fermion nodes when compared to Hartree-Fock wavefunctions and exhibit the minimal number of two nodal domains in agreement with recent results on fermion nodes topology. We analyze the nodal structure differences of Hartree-Fock, pfaffian, and essentially exact large-scale configuration interaction wavefunctions. Finally, we combine the recently proposed form of backflow correlations with both determinantal and pfaffian based wavefunctions.

Original languageEnglish (US)
Article number115112
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume77
Issue number11
DOIs
StatePublished - Mar 10 2008

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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