Recent advances in ensemble density functional theory and linear response theory for strong correlation. (7th November 2021)

• Record Type: Journal Article
• Authors: Lee, Seunghoon; Park, Woojin; Nakata, Hiroya; Filatov, Michael; Choi, Cheol Ho
• Is Part Of: Bulletin of the Korean Chemical Society. Volume 43:Number 1(2022)
• Page Start: 17
• Page End: 34
• Publication Date: 2021-11-07
• Subjects: density functional theory -- excited state -- MRSF‐TDDFT -- photodynamics -- REKS -- strong correlation; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/bkcs.12429
• Languages: English
• ISSNs: 0253-2964

Abstract

Abstract: The formulations and performances of spin ‐ restricted ensemble ‐ referenced KS and mixed‐reference spin‐flip time‐dependent density functional theory incorporating strong correlations into density functional theories are documented. As a result of balanced dynamic and nondynamic correlation, they are capable of describing strongly correlated challenging systems including diradicals, bond dissociation, conical intersections, doubly excited states, and so on, overcoming the limitations of current density functional theories. Abstract : The conical intersection which plays a crucial role in the non‐radiative transitions between different electronic states.