Finite-size correction in many-body electronic structure calculations

被引:103
作者
Kwee, Hendra [1 ]
Zhang, Shiwei [1 ]
Krakauer, Henry [1 ]
机构
[1] Coll William & Mary, Dept Phys, Williamsburg, VA 23187 USA
关键词
D O I
10.1103/PhysRevLett.100.126404
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
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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页数:4
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