Pfaffian pairing wave functions in electronic structure quantum Monte Carlo

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dc.creatorBajdich, M.
dc.creatorMitas, L.
dc.creatorDrobný, G.
dc.creatorWagner, L. K.
dc.creatorSchmidt, K. E.
dc.date2005-12-14
dc.date2006-02-28
dc.date.accessioned2026-07-07T12:44:17Z
dc.date.available2026-07-07T12:44:17Z
dc.descriptionWe investigate the accuracy of trial wave function 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.
dc.description4 pages, 2 figures, 2 tables, submitted to PRL
dc.identifierhttps://arxiv.org/abs/cond-mat/0512327
dc.identifierhttp://arxiv.org/abs/cond-mat/0512327
dc.identifierPhys.Rev.Lett.96:130201,2006
dc.identifierdoi:10.1103/PhysRevLett.96.130201
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/220718
dc.subjectOther Condensed Matter
dc.titlePfaffian pairing wave functions in electronic structure quantum Monte Carlo
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