120th General Meeting of the KCS

Type Symposium
Area Recent Progress in Electronic Structure Theory
Room No. Room 208+209+210
Time THU 15:30-:
Code PHYS1-6
Subject Recent progress in nonadiabatic molecular dynamics with multiple nuclear trajectories
Authors Seung Kyu Min
Department of Chemistry, Ulsan National Institute of Science and Technology, Korea
Abstract Theoretical understanding of excited state phenomena is of paramount importance in investigating photochemical/physical phenomena such as photosynthesis, vision processes, and charge transfer in solar cells. So far various theoretical/computational methods for the excited state molecular dynamics have been developed, and one of the most promising tool for practical calculation is a trajectory-based mixed quantum-classical approach due to its simplicity and practicality. Among them, Ehrenfest dynamics and fewest switch surface hopping approach are by far the most successful algorithm in this field. In this presentation, we provide alternative trajectory-based approaches to investigate molecular dynamics involving multiple excited states based on the exact factorization of a full molecular wave function[1]. This exact factorization scheme allows us to derive the electron-nuclear coupling term which plays a crucial role in nonadiabatic behavior in excited state molecular dynamics. As a result, our approaches can describe a nice nuclear wave packet splitting as well as electronic decoherence[2,3,4] in various non-adiabatic situations. In addition, we discuss a recent progress in excited state molecular dynamics toward large molecular systems or extended systems.
[1] A. Abedi, N. T. Maitra, E. K. U. Gross, Phys. Rev. Lett., 105, 123002 (2010)
[2] S. K. Min*, F. Agostini, E. K. U. Gross, Phys. Rev. Lett., 115, 073001 (2015)
[3] F. Agostini, S. K. Min*, A. Abedi, E. K. U. Gross, J. Chem. Theory Comput., 12, 2127 (2016)
[4] S. K. Min, F. Agostini, I. Tavernelli, E. K. U. Gross, J. Phys. Chem. Lett., 8, 3048 (2017)
E-mail skmin@unist.ac.kr