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

110 Scopus citations


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
Issue number13
StatePublished - 2006

ASJC Scopus subject areas

  • General Physics and Astronomy


Dive into the research topics of 'Pfaffian pairing wave functions in electronic-structure quantum Monte Carlo simulations'. Together they form a unique fingerprint.

Cite this