Quasi-diabatic propagation scheme for simulating polariton chemistry

We generalize the quasi-diabatic (QD) propagation scheme to simulate the non-adiabatic polariton dynamics in molecule–cavity hybrid systems. The adiabatic-Fock states, which are the tensor product states of the adiabatic electronic states of the molecule and photon Fock states, are used as the local...

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Veröffentlicht in:	The Journal of chemical physics 2022-11, Vol.157 (19), p.194109-194109
Hauptverfasser:	Hu, Deping, Mandal, Arkajit, Weight, Braden M., Huo, Pengfei
Format:	Artikel
Sprache:	eng
Schlagworte:	Adiabatic flow Dynamics Electron states Fock state Hybrid systems Mapping Physics Polaritons Propagation Quantum theory Simulation Switches Tensors
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