Keyword: GW approximation
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2 records found.

nanomaterials14(2024)01775.pdf
Non-Adiabatic Excited-State Time-Dependent GW (TDGW) Molecular Dynamics Simulation of Nickel-Atom Aided Photolysis of Methane to Produce a Hydrogen Molecule
Article
Creator
Aaditya Manjanath SAMURAI ORCID ; Ryoji Sahara SAMURAI ORCID ; Yoshiyuki Kawazoe ; 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
JChemPhys160(2024)184102.pdf
Non-adiabatic excited-state time-dependent GW molecular dynamics (TDGW) satisfying extended Koopmans’ theorem: An accurate description of methane photolysis
Article
Creator
Aaditya Manjanath SAMURAI ORCID ; Ryoji Sahara SAMURAI ORCID ; Kaoru Ohno ORCID ; 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