Systematic study of finite-size effects in quantum Monte Carlo calculations of real metallic systems

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,...

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Bibliographic Details
Published in:The Journal of chemical physics 2015-09, Vol.143 (10), p.102807-102807
Main Authors: Azadi, Sam, Foulkes, W M C
Format: Article
Language:English
Subjects:
ACCURACY
ALUMINIUM
Aluminum
COMPARATIVE EVALUATIONS
CORRECTIONS
DENSITY FUNCTIONAL METHOD
Density functional theory
DIFFUSION
Diffusion effects
EFFICIENCY
ERRORS
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
LITHIUM
Mathematical analysis
MONTE CARLO METHOD
Monte Carlo simulation
Size effects
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4922619