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

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.

arXiv commentAccepted for publication in the Journal of Chemical Physics

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• Chemical accuracy from quantum Monte Carlo for the Benzene Dimer
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• Unconventional phase III of high-pressure solid hydrogen
• High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo
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• The role of electron correlations in the electronic structure of putative Chern magnet TbMn${}_6$Sn${}_6$
• Machine learning for a finite size correction in periodic coupled cluster theory calculations
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• Diffusion Quantum Monte Carlo Study of Martensitic Phase Transition: The Case of Phosphorene
• Quantum Monte Carlo calculations of van der Waals interactions between aromatic benzene rings
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• Enhanced Twist-Averaging Technique for Magnetic Metals: Applications using Quantum Monte Carlo
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• Correlation energy of the spin-polarized electron liquid by quantum Monte Carlo
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• Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions
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