Open AccessNonadiabatic molecular dynamics simulations based on time-dependent density functional tight-binding method
Author(s) -
Xiaoyan Wu,
Shizheng Wen,
Huajing Song,
Thomas Frauenheim,
Sergei Tretiak,
ChiYung Yam,
Yu Zhang
Publication year - 2022
Publication title -
the journal of chemical physics
Language(s) - Uncategorized
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/5.0100339
Subject(s) - surface hopping , excited state , molecular dynamics , adiabatic process , density functional theory , vibronic coupling , time dependent density functional theory , chemistry , coupling (piping) , quantum decoherence , atomic orbital , statistical physics , physics , molecular physics , electron , computational chemistry , quantum mechanics , materials science , quantum , metallurgy
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