A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation

被引：75

作者：

Scalmani, Giovanni ^{[1
]}

Frisch, Michael J. ^{[1
]}

机构：

[1] Gaussian Inc, Wallingford, CT 06492 USA

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2012年 / 8卷 / 07期

关键词：

D O I：

10.1021/ct300441z

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The application of density functional theory to heavy elements and magnetic materials requires the generalization of existing functionals to the case of noncollinear spins. This letter describes a new idea to achieve such a generalization which, unlike previous efforts in this direction, (i) affords a nonvanishing local magnetic torque, (ii) is invariant with respect to spin-rotations, (iii) is free from numerical instabilities in regions of small magnetization, and (iv) reduces to the proper collinear limit.

引用

页码：2193 / 2196

页数：4

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