4.4 Article

Current development of noncollinear electronic structure theory

期刊

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

资金

  1. US Department of Energy [DE-SC0006863]
  2. US National Science Foundation [CHE-1565520, DGE-1256082]
  3. Direct For Mathematical & Physical Scien
  4. Division Of Chemistry [1565520] Funding Source: National Science Foundation

向作者/读者索取更多资源

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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