Non-adiabatic excited-state time-dependent GW molecular dynamics (TDGW) satisfying extended Koopmans’ theorem: An accurate description of methane photolysis

論文

著者

Aaditya Manjanath ; Ryoji Sahara ; Kaoru Ohno ; Yoshiyuki Kawazoe

キーワード

Molecular dynamics, Methane photolysis, Excited states, time-dependent density functional theory, GW approximation

刊行年月日

2024-05-14

更新時刻

2025-05-14 08:30:07 +0900