Noncollinear density functional theory
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 co...
| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2023-01-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.5.013036 |
| _version_ | 1797210586027655168 |
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| author | Zhichen Pu Hao Li Ning Zhang Hong Jiang Yiqin Gao Yunlong Xiao Qiming Sun Yong Zhang Sihong Shao |
| author_facet | Zhichen Pu Hao Li Ning Zhang Hong Jiang Yiqin Gao Yunlong Xiao Qiming Sun Yong Zhang Sihong Shao |
| author_sort | Zhichen Pu |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-24T10:12:57Z |
| format | Article |
| id | doaj.art-785ea77b012d4316b980c1761e5ab2d9 |
| institution | Directory Open Access Journal |
| issn | 2643-1564 |
| language | English |
| last_indexed | 2024-04-24T10:12:57Z |
| publishDate | 2023-01-01 |
| publisher | American Physical Society |
| record_format | Article |
| series | Physical Review Research |
| spelling | doaj.art-785ea77b012d4316b980c1761e5ab2d92024-04-12T17:27:50ZengAmerican Physical SocietyPhysical Review Research2643-15642023-01-015101303610.1103/PhysRevResearch.5.013036Noncollinear density functional theoryZhichen PuHao LiNing ZhangHong JiangYiqin GaoYunlong XiaoQiming SunYong ZhangSihong ShaoAn 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.http://doi.org/10.1103/PhysRevResearch.5.013036 |
| spellingShingle | Zhichen Pu Hao Li Ning Zhang Hong Jiang Yiqin Gao Yunlong Xiao Qiming Sun Yong Zhang Sihong Shao Noncollinear density functional theory Physical Review Research |
| title | Noncollinear density functional theory |
| title_full | Noncollinear density functional theory |
| title_fullStr | Noncollinear density functional theory |
| title_full_unstemmed | Noncollinear density functional theory |
| title_short | Noncollinear density functional theory |
| title_sort | noncollinear density functional theory |
| url | http://doi.org/10.1103/PhysRevResearch.5.013036 |
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