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Pfaffian wavefunctions with pairing orbitals for electronic structure quantum Monte Carlo

Michal Bajdich, G. Drobný, Lucas K. Wagner +2 more

Bulletin of the American Physical SocietyMar 23, 20050 citations

Slater determinant and pfaffian expansions for wave functions in electronic structure quantum Monte Carlo

Michal Bajdich, Luboš Mitáš

Bulletin of the American Physical SocietyMar 13, 20080 citations

Generalized pairing wave functions in electronic structure quantum Monte Carlo

Michal Bajdich, Luboš Mitáš, Kevin E. Schmidt

Bulletin of the American Physical SocietyMar 8, 20070 citations

Quantum Monte Carlo Calculations with Multi-Reference Trial Wave Functions

Heinz‐Jürgen Flad, Michel Caffarel, Andreas Savin B

Recent advances in computationalMay 1, 199718 citations

Pfaffian Pairing Wave Functions in Electronic-Structure Quantum Monte Carlo Simulations

Michal Bajdich, Luboš Mitáš, G. Drobný +2 more

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.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.

arXiv:cond-mat/0512327Physical Review LettersApr 5, 2006145 citations

Quantum Monte Carlo pair orbital wave functions for periodic systems towards the thermodynamical limit: ground states, excitations and spinors

Luboš Mitáš

We derive many-body single- and multi-reference wave functions for quantum Monte Carlo of periodic systems with an anti-symmetric portion that explicitly integrates over the Brillouin zone of one-particle Bloch states. The wave functions are BCS-like determinants for singlets and pfaffians for polarized states built with appropriate pair orbitals. This ab initio formalism is broadly applicable, eg, to description of quasi-particle band gaps, optical excitations and to systems with complicated Fermi surfaces. It generalizes to spin-dependent interactions using two-component spinor pairs.We derive many-body single- and multi-reference wave functions for quantum Monte Carlo of periodic systems with an anti-symmetric portion that explicitly integrates over the Brillouin zone of one-particle Bloch states. The wave functions are BCS-like determinants for singlets and pfaffians for polarized states built with appropriate pair orbitals. This ab initio formalism is broadly applicable, eg, to description of quasi-particle band gaps, optical excitations and to systems with complicated Fermi surfaces. It generalizes to spin-dependent interactions using two-component spinor pairs.

arXiv:2309.15262Sep 26, 20230 citations

Multi-pfaffian pairing wave functions for quantum Monte Carlo

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