Progress in the theory of mixed quantum-classical dynamics

Article Abstract:

Quantum-classical Liouville dynamics are used to explore the properties of open quantum systems that are coupled to bath or environmental degrees of freedom whose dynamics are approximated by classical equations of motion. The results of the analysis of proton transfer in condensed phase and reactive dynamics in a dissipative environment are described to illustrate applications of the formalism.

Protons

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Correlated electronic structure nonlinear response methods for structured environments

Article Abstract:

The theoretical developments concerning structured environment multiconfigurational self-consistent field (MCSCF) response theoretical methods are described. The theory and applications of a heterogeneous dielectric media model and a quantum mechanical-classical mechanical model at the level of correlated electronic structure response methods, including the MCSCF method are provided.

Dielectrics, Dielectric materials

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