Recent advances in ensemble density functional theory and linear response theory for strong correlation
Seunghoon Lee, Woojin Park, Hiroya Nakata, Michael Filatov, Cheol Ho Choi
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.
Topics & Concepts
Density functional theoryTime-dependent density functional theoryOrbital-free density functional theoryCorrelationStatistical physicsExcited stateFunctional theoryPhysicsSpin densityQuantum mechanicsMathematicsCondensed matter physicsGeometryAdvanced Chemical Physics StudiesPhotochemistry and Electron Transfer StudiesSpectroscopy and Quantum Chemical Studies