Physics – Condensed Matter – Materials Science
Scientific paper
2007-11-06
Phys. Rev. Lett. 100, 126404 (2008)
Physics
Condensed Matter
Materials Science
5 pages, 4 figures
Scientific paper
10.1103/PhysRevLett.100.126404
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.
Krakauer Henry
Kwee Hendra
Zhang Shiwei
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