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arXiv · 0711.0921

Finite-size correction in many-body electronic structure calculations

Hendra Kwee·Shiwei Zhang·Henry Krakauer
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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 (P$_2$ in a supercell), to semiconducting Si, and to metallic Na show that the method delivers greatly improved FS corrections.

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Hendra Kwee, Shiwei Zhang, Henry Krakauer. 2007-11-06. Finite-size correction in many-body electronic structure calculations. https://doi.org/10.1103/physrevlett.100.126404

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