Finite-size correction in many-body electronic structure calculations.
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.
Department of Physics, College of William & Mary, Williamsburg, Virginia 23187-8795, USA.
Hendra
H
Kwee
Shiwei
S
Zhang
Henry
H
Krakauer