期刊
JOURNAL OF CHEMICAL PHYSICS
卷 143, 期 10, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4922619
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资金
- UK Engineering and Physical Sciences Research Council [EP/K038141/1]
- Thomas Young Centre [TYC-101]
- EPSRC [EP/K038141/1, EP/L000202/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/K038141/1, EP/L000202/1] Funding Source: researchfish
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. (C) 2015 AIP Publishing LLC.
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