Finite-size correction in many-body electronic structure calculations

Kwee, Hendra; Zhang, Shiwei; Krakauer, Henry

Finite-size correction in many-body electronic structure calculations

Authors

Kwee, Hendra

Zhang, Shiwei

Krakauer, Henry

Description

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.
5 pages, 4 figures