Within the ground-state auxiliary-field quantum Monte Carlo technique, we introduce discrete Hubbard-Stratonovich transformations (HSTs) that are also suitable for spatially inhomogeneous trial functions. The discrete auxiliary fields introduced here are coupled to local spin or charge operators fluctuating around their Hartree-Fock values. The formalism can be considered a generalization of the discrete HSTs by J. E. Hirsch [Phys. Rev. B 28, 4059 (1983)PRBMDO0163-182910.1103/PhysRevB.28.4059] or a compactification of the shifted-contour auxiliary-field Monte Carlo formalism by N. Rom et al. [Chem. Phys. Lett. 270, 382 (1997)CHPLBC0009-261410.1016/S0009-2614(97)00370-9]. An improvement of the acceptance ratio is found for a real auxiliary field, while an improvement of the average sign is found for a purely imaginary auxiliary field. Efficiencies of the different HSTs are tested in the single-band Hubbard model at and away from half filling by studying the staggered magnetization and energy expectation values, respectively.

Benchmark study of an auxiliary-field quantum Monte Carlo technique for the Hubbard model with shifted-discrete Hubbard-Stratonovich transformations / Seki, K.; Sorella, S.. - In: PHYSICAL REVIEW. B. - ISSN 2469-9950. - 99:14(2019), pp. 1-9. [10.1103/PhysRevB.99.144407]

Benchmark study of an auxiliary-field quantum Monte Carlo technique for the Hubbard model with shifted-discrete Hubbard-Stratonovich transformations

Sorella S.
Membro del Collaboration group
2019

Abstract

Within the ground-state auxiliary-field quantum Monte Carlo technique, we introduce discrete Hubbard-Stratonovich transformations (HSTs) that are also suitable for spatially inhomogeneous trial functions. The discrete auxiliary fields introduced here are coupled to local spin or charge operators fluctuating around their Hartree-Fock values. The formalism can be considered a generalization of the discrete HSTs by J. E. Hirsch [Phys. Rev. B 28, 4059 (1983)PRBMDO0163-182910.1103/PhysRevB.28.4059] or a compactification of the shifted-contour auxiliary-field Monte Carlo formalism by N. Rom et al. [Chem. Phys. Lett. 270, 382 (1997)CHPLBC0009-261410.1016/S0009-2614(97)00370-9]. An improvement of the acceptance ratio is found for a real auxiliary field, while an improvement of the average sign is found for a purely imaginary auxiliary field. Efficiencies of the different HSTs are tested in the single-band Hubbard model at and away from half filling by studying the staggered magnetization and energy expectation values, respectively.
99
14
1
9
144407
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.99.144407
https://arxiv.org/abs/1902.00321
Seki, K.; Sorella, S.
File in questo prodotto:
File Dimensione Formato  
Benchmark_Seki.pdf

non disponibili

Tipologia: Versione Editoriale (PDF)
Licenza: Tutti i diritti riservati (All rights reserved)
Dimensione 775.04 kB
Formato Adobe PDF
775.04 kB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/20.500.11767/110780
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 5
  • ???jsp.display-item.citation.isi??? 5
social impact