Chemical and Biological and Ben May Seminar
Date:
Lecture / Seminar
Time: 11:00
Title: MRSF-TDDFT: Multi-Reference Advantages with The Practicality of Linear Response Theory
Location: Perlman Chemical Sciences Building
Lecturer: Prof. Cheol Ho Choi
Organizer: Ben May Center for Chemical Theory and Computation
Details: Kyungpook National University, South Korea
Abstract: A new quantum theory, MRSF-TDDFT (Mixed-Reference Spin-Flip Time-Dependent Densi ... Read more A new quantum theory, MRSF-TDDFT (Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory) has been developed*, which introduces the multi-reference advantages within the linear response formalism. The density functional theory (DFT) and linear response (LR) time dependent (TD)-DFT are of utmost importance for routine computations. However, the single reference formulation of DFT is suffering from the description of open-shell singlet systems such as diradicals and bond-breaking. LR-TDDFT, on the other hand, finds difficulties in the modeling of conical intersections, doubly excited states, and core-level excitations. Many of these limitations can be overcome by MRSF-TDDFT, providing an alternative yet accurate route for such challenging situations. Now the theory is combined with NAMD, QM/MM, Spin-Orbit Couplings, and Extended Koopman Theorem. Here, we highlight its performances by presenting our recent results by MRSF-TDDFT especially focusing on nonadiabatic molecular dynamics.Close abstract
