Efficient method for grand-canonical twist averaging in quantum Monte Carlo calculations
File(s)EfficientMethodForGrandCanonicalTwist.pdf (1.11 MB)
Published version
Author(s)
Azadi, Sam
Foulkes, WMC
Type
Journal Article
Abstract
We introduce a simple but efficient method for grand-canonical twist
averaging in quantum Monte Carlo calculations. By evaluating the thermodynamic grand potential instead of the ground state total energy, we greatly reduce the sampling errors caused by twist-dependent fluctuations in the particle number. We apply this method to the electron gas and to metallic lithium, aluminum, and solid atomic hydrogen. We show that, even when using a small number of twists, grand-canonical twist averaging of the grand potential produces better estimates of ground state energies than the widely used canonical twist-averaging approach.
averaging in quantum Monte Carlo calculations. By evaluating the thermodynamic grand potential instead of the ground state total energy, we greatly reduce the sampling errors caused by twist-dependent fluctuations in the particle number. We apply this method to the electron gas and to metallic lithium, aluminum, and solid atomic hydrogen. We show that, even when using a small number of twists, grand-canonical twist averaging of the grand potential produces better estimates of ground state energies than the widely used canonical twist-averaging approach.
Date Issued
2019-12-24
Date Acceptance
2019-12-09
Citation
Physical Review B: Condensed Matter and Materials Physics, 2019, 100 (24)
ISSN
1098-0121
Publisher
American Physical Society
Journal / Book Title
Physical Review B: Condensed Matter and Materials Physics
Volume
100
Issue
24
Copyright Statement
© 2019 American Physical Society. The article Sam Azadi and W. M. C. Foulkes, Efficient method for grand-canonical twist averaging in quantum Monte Carlo calculations,
Phys. Rev. B 100, 245142 has been published at https://doi.org/10.1103/PhysRevB.100.245142 .
Phys. Rev. B 100, 245142 has been published at https://doi.org/10.1103/PhysRevB.100.245142 .
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Identifier
http://arxiv.org/abs/1910.06814v1
Grant Number
EP/K038141/1
Subjects
cond-mat.mtrl-sci
cond-mat.mtrl-sci
cond-mat.stat-mech
physics.chem-ph
Publication Status
Published
Article Number
245142
Date Publish Online
2019-12-24