A partially linearized spin-mapping approach for nonadiabatic dynamics. I. Derivation of the theory

We present a new partially linearized mapping-based approach for approximating real-time quantum correlation functions in condensed-phase nonadiabatic systems, called the spin partially linearized density matrix (spin-PLDM) approach. Within a classical trajectory picture, partially linearized method...

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Veröffentlicht in:	The Journal of chemical physics 2020-11, Vol.153 (19), p.194109-194109
Hauptverfasser:	Mannouch, Jonathan R., Richardson, Jeremy O.
Format:	Artikel
Sprache:	eng
Schlagworte:	Accuracy Cartesian coordinates Equations of motion Hyperspheres Linearization Mapping Spin dynamics Zero point energy
Online-Zugang:	Volltext
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