期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 118, 期 1, 页码 -出版社
WILEY
DOI: 10.1002/qua.25398
关键词
noncollinear spin; relativistic electronic structure theory; symmetry breaking; time-dependent electronic structure theory; two-component method
类别
资金
- US Department of Energy [DE-SC0006863]
- US National Science Foundation [CHE-1565520, DGE-1256082]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1565520] Funding Source: National Science Foundation
In this Perspective, we review recent developments in noncollinear electronic structure theory. After a brief historical overview of studies into broken symmetry wave functions, we show that noncollinear wave functions are necessary for studying spin and magnetic phenomena on account of spin-symmetry breaking terms in the Hamiltonian. Recent developments applying noncollinear electronic structure theory to magnetization dynamics, spin dynamics, and spin-orbit coupling in excited state properties are showcased. We also discuss some recent developments in noncollinear density functional theory. Finally, we comment on the future of noncollinear electronic structure theory.
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