123rd General Meeting of the KCS

Type Symposium
Area Current Advances in Reaction Dynamics
Room No. Room 305+306
Time THU 17:10-17:35
Code PHYS1-4
Subject Photochemistry based on excited state molecular dynamics
Authors Seung Kyu Min
Department of Chemistry, Ulsan National Institute of Science and Technology, Korea
Abstract Reaction dynamics on electronic excited states plays an important role in photochemical/physical phenomena such as photosynthesis, vision process, and artificial light harvesting. Due to high complexity of topology in excited state potential energy surfaces, theoretical/computational description of excited state molecular dynamics is crucial to understand those phenomena. The most popular computational tool for excited state molecular dynamics is trajectory surface hopping (TSH) algorithm even though TSH has a serious drawback known as the lack of quantum dechoherence. Here I introduce a novel method for excited state molecular dynamics, so-called decoherence-induced surface hopping based on exact factorization (DISH-XF), which can handle electron-nuclear correlation and quantum decoherence correctly with minimal computational costs. Moreover, I provide several applications of DISH-XF method including nonadiabatic electrons transfer, photodissociation, light-induced ring opening, cis-trans photoisomerization, and light-induced molecular rotary motors.
E-mail skmin@unist.ac.kr