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)

https://orcid.org/0000-0003-2223-5954

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

Aaditya Manjanath ;

Ryoji Sahara (author) (Search by this author)

https://orcid.org/0000-0003-0788-2985

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

Ryoji Sahara ;

Yoshiyuki Kawazoe (author) (Search by this author)

Yoshiyuki Kawazoe ;

Kaoru Ohno (author) (Search by this author)

Kaoru Ohno

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