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)

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 ;

Kaoru Ohno (author) (Search by this author)

https://orcid.org/0000-0002-1980-5971 (unauthenticated)

Kaoru Ohno ;

Yoshiyuki Kawazoe (author) (Search by this author)

Yoshiyuki Kawazoe

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