2 records found.
Non-Adiabatic Excited-State Time-Dependent GW (TDGW) Molecular Dynamics Simulation of Nickel-Atom Aided Photolysis of Methane to Produce a Hydrogen Molecule
- Journal article
- Creator
-
Aaditya Manjanath (author) (Search by this author)National Institute for Materials Science
;
Ryoji Sahara (author) (Search by this author)National Institute for Materials Science
;
;Yoshiyuki Kawazoe (author) (Search by this author)Kaoru Ohno (author) (Search by this author) - Keyword
- Ni atom, quasiparticle, Koopmans’ theorem, GW approximation, CH4, photochemistry, surface hopping
- Date published
- 2024-11-05
- Updated at
- 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
- Journal article
- Creator
-
Aaditya Manjanath (author) (Search by this author)National Institute for Materials Science
;
Ryoji Sahara (author) (Search by this author)National Institute for Materials Science
;
Kaoru Ohno (author) (Search by this author)
https://orcid.org/0000-0002-1980-5971
(unauthenticated)
;
Yoshiyuki Kawazoe (author) (Search by this author) - Keyword
- Molecular dynamics, Methane photolysis, Excited states, time-dependent density functional theory, GW approximation
- Date published
- 2024-05-14
- Updated at
- 2025-05-14 08:30:07 +0900