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

Journal Article · Mon Sep 14 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4922619· OSTI ID:22416237

Azadi, Sam; Foulkes, W. M. C. ^[1]

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1. Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom)

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.

• OSTI ID: 22416237
• Journal Information: Journal of Chemical Physics, Vol. 143, Issue 10; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ACCURACY
ALUMINIUM
COMPARATIVE EVALUATIONS
CORRECTIONS
DENSITY FUNCTIONAL METHOD
DIFFUSION
EFFICIENCY
ERRORS
LITHIUM
MONTE CARLO METHOD