Systematic study of finite-size effects in quantum Monte Carlo calculations of real metallic systems
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Published version
Author(s)
Azadi, S
Foulkes, WMC
Type
Journal Article
Abstract
We present a systematic and comprehensive study of finite-size effects in diffusion quantum Monte Carlo calculations of metals. Several previously introduced schemes for correcting finite-size errors are compared for accuracy and efficiency, and practical improvements are introduced. In particular, we test a simple but efficient method of finite-size correction based on an accurate combination of twist averaging and density functional theory. Our diffusion quantum Monte Carlo results for lithium and aluminum, as examples of metallic systems, demonstrate excellent agreement between all of the approaches considered.
Date Issued
2015-09-14
Date Acceptance
2015-06-16
Citation
Journal of Chemical Physics, 143 (10)
ISSN
1089-7690
Publisher
American Institute of Physics (AIP)
Journal / Book Title
Journal of Chemical Physics
Volume
143
Issue
10
Copyright Statement
Copyright © 2015 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in J. Chem. Phys. 143, 102807 (2015) and may be found at http://scitation.aip.org/content/aip/journal/jcp/143/10/10.1063/1.4922619
Article Number
102807