2 件のレコードが見つかりました。
Non-Adiabatic Excited-State Time-Dependent GW (TDGW) Molecular Dynamics Simulation of Nickel-Atom Aided Photolysis of Methane to Produce a Hydrogen Molecule
- 論文
- 著者
-
Aaditya Manjanath
;
Ryoji Sahara
;
Yoshiyuki Kawazoe
;
Kaoru Ohno
- キーワード
- Ni atom, quasiparticle, Koopmans’ theorem, GW approximation, CH4, photochemistry, surface hopping
- 刊行年月日
- 2024-11-05
- 更新時刻
- 2024-11-30 16:30:41 +0900
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