Non-adiabatic excited-state time-dependent GW molecular dynamics (TDGW) satisfying extended Koopmans’ theorem: An accurate description of methane photolysis
NIMS author(s)
Introduction
Accurate description of excited state chemical reaction dynamics through time-dependent GW (TDGW)
Current standard ab-initio molecular dynamics methods are based on density functional theory, which can treat only ground states. Therefore, chemical reactions via electronic excitation, especially photochemical reactions, cannot be correctly described. We have recently developed a time-dependent GW molecular dynamics method based on extended quasiparticle theory, which can treat the electron excited states. Using our method, the fundamental process of hydrogen production from the methane molecule was successfully captured without any phenomenological parameters.
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Created at: 2024-05-30 03:40:33 +0900 Updated at: 2026-04-02 08:57:29 +0900