Finite-Size Correction in Many-Body Electronic Structure Calculations

2007/11/06 by Hendra Kwee, Shiwei Zhang, Henry Krakauer · 5 citations
Physics and Astronomy · #Advanced Chemical Physics Studies #Physics of Superconductivity and Magnetism #Surface and Thin Film Phenomena #cond-mat.mtrl-sci #cond-mat.other

paper · pdf · doi:10.1103/physrevlett.100.126404

published as Phys. Rev. Lett. 100, 126404 (2008) · 5 pages, 4 figures

arxiv created 2007/11/06 · openalex publication_date 2008/03/28 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Finite-size (FS) effects are a major source of error in many-body (MB) electronic structure calculations of extended systems. A method is presented to correct for such errors. We show that MB FS effects can be effectively included in a modified local density approximation calculation. A parametrization for the FS exchange-correlation functional is obtained. The method is simple and gives post-processing corrections that can be applied to any MB results. Applications to a model insulator (P2 in a supercell), to semiconducting Si, and to metallic Na show that the method delivers greatly improved FS corrections.

Citations

• Self-interaction correction to density-functional approximations for many-electron systems
• Phaseless auxiliary-field quantum Monte Carlo calculations with plane waves and pseudopotentials: Applications to atoms and molecules
• Self-Consistent Equations Including Exchange and Correlation Effects

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