Abstract
AbstractThe resolution of spin‐multiplets in an electronic system with a spin‐degenerate ground state requires a method that can deal with spin‐flip excitations. We recently showed that time‐dependent density functional theory (TDDFT) can treat such excitations provided that use is made of a noncollinear exchange‐correlation (XC) potential. The new formulation is a generalization of conventional TDDFT. The form of the new formulation is exactly the same as that of the conventional TDDFT for transitions that do not involve spin‐flips. However, the noncollinear TDDFT formulation allows in addition for spin‐flip transitions. In the present account, we explain in more detail why a noncollinear formulation of the XC potential is required. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
