[K202-4pm] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[K202-4pm-08] Nonadiabatic molecular dynamics simulations of photo-induced transition from neutral to ionic phases in TTF-CA organic molecular complex

^○Tatsuki Hanada¹, Hiroki Uratani¹, Hiromi Nakai^1,2 (1. Waseda Univ. ASE, 2. Waseda Univ. WISE)

[Lang.] Japanese

Keywords:Photo-induced Phase Transtion, TTF-CA, Ab initio Molecular Dynamics, Nonadiabatic Molecular Dynamics, Ehrenfest Molecular Dynamics