Pfaffian pairing wave functions in electronic structure quantum Monte Carlo

Details Pfaffian pairing wave functions in electronic structure quantum Monte Carlo Pfaffian pairing wave functions in electronic structure quantum Monte Carlo

2005-12-14

arxiv.org/abs/cond-mat/0512327v3

Phys.Rev.Lett.96:130201,2006

Physics

Condensed Matter

Other Condensed Matter

4 pages, 2 figures, 2 tables, submitted to PRL

Scientific paper

10.1103/PhysRevLett.96.130201

We 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.

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