Current development of noncollinear electronic structure theory. Issue 1 (26th April 2017)

• Record Type: Journal Article
• Authors: Goings, Joshua J.; Egidi, Franco; Li, Xiaosong
• Other Names: Brändas Erkki guestEditor.; Hoffmann Mark R. guestEditor.
• Is Part Of: International journal of quantum chemistry. Volume 118:Issue 1(2018)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2017-04-26
• Subjects: noncollinear spin -- relativistic electronic structure theory -- symmetry breaking -- time‐dependent electronic structure theory -- two‐component method; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.25398
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract: 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. Abstract : Here, recent developments in noncollinear electronic structure theory are reviewed. 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 spin and magnetization dynamics, as well as spin‐orbit coupling in excited state properties are showcased, and the future of noncollinear electronic structure theory is discussed.