Thomas-Fermi charge mixing for obtaining self-consistency in density functional calculations

被引：45

作者：

Raczkowski, D ^{[1
]}

Canning, A ^{[1
]}

Wang, LW ^{[1
]}

机构：

[1] Univ Calif Berkeley, Lawrence Berkeley Lab, NERSC, Berkeley, CA 94720 USA

来源：

PHYSICAL REVIEW B | 2001年 / 64卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.64.121101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a method for charge mixing in self-consistent density functional calculations which uses the Thomas-Fermi-von Weizsacker equation to solve implicitly for the charge density response function to the potential. This approach has significant improvements over existing methods, particularly for inhomogeneous systems with large unit cells which commonly suffer from poor convergence due to charge sloshing.

引用

页数：4

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