Noncollinear density functional theory

被引：14

作者：

Pu, Zhichen ^{[1
]}

Li, Hao ^{[1
]}

Zhang, Ning ^{[1
]}

Jiang, Hong ^{[1
]}

Gao, Yiqin ^{[1
]}

Xiao, Yunlong ^{[1
]}

Sun, Qiming ^{[2
]}

Zhang, Yong ^{[3
]}

Shao, Sihong ^{[4
,5
]}

机构：

[1] Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China

[2] Axiomquant Investment Management LLC, Rong Ke Zi Xun Bldg C 1211, Beijing 100086, Peoples R China

[3] Shandong Univ, Qingdao Inst Theoret & Computat Sci, Qingdao 266237, Shandong, Peoples R China

[4] Peking Univ, CAPT, LMAM, Beijing 100871, Peoples R China

[5] Peking Univ, Sch Math Sci, Beijing 100871, Peoples R China

来源：

PHYSICAL REVIEW RESEARCH | 2023年 / 5卷 / 01期

基金：

中国国家自然科学基金;

关键词：

GENERALIZED GRADIENT APPROXIMATION; CORRELATION-ENERGY; EXCHANGE; STATE;

D O I：

10.1103/PhysRevResearch.5.013036

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

An approach to generalize any kind of collinear functional in density functional theory to noncollinear functionals is proposed. This approach satisfies the correct collinear limit for any kind of functional, guaranteeing that the exact collinear functional after generalization is still exact for collinear spins. Besides, it has well-defined and numerically stable functional derivatives, a desired feature for noncollinear and spin-flip time-dependent density functional theory. Furthermore, it provides local torque, hinting at its applications in spin dynamics.

引用

页数：15

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