Time-Dependent Density Functional Theory: Nonadiabatic Molecular Dynamics by Chaoyuan Zhu

Author:Chaoyuan Zhu
Format: pdf
Tags: carbon-related materials, condensed matter systems, excited carrier dynamics, generalized trajectory-based surface-hopping nonadiabatic dynamics, intersystem crossing reaction, mixed-reference spin-flip time-dependent density functional theory, multistate nonadiabatic molecular dynamics, nonadiabatic dynamics simulations, nonadiabatic quantum molecular dynamics, particle mesh Ewald method, phase space mapping theory, photo-branching reaction, quantum chemistry, spin-flip time-dependent density functional theory, stilbene derivatives, thermodynamics simulations, time-dependent density functional theory, time-dependent density matrix renormalization group, trajectory surface hopping
Published: 2022-08-07T07:47:16+00:00


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