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- W2918823128 abstract "Methodological approaches for realistic modeling of non-adiabatic processes are reviewed and selected applications are discussed. The methods are based on a hybrid approach with heavy atomic nuclei treated classically and light electrons described quantum mechanically. The core of the methodology consists in Ehrenfest’s mean-field approach enhanced by a model inclusion of quantum decoherence. Approximate treatment of long-time evolutions is also proposed for the cases where direct dynamical calculations become computationally impracticable. Specific applications to ionic clusters of rare gases, based on effective, low-dimensional Hamiltonians built within the diatomics-in-molecules methodology, prove the strengths and applicability of the developed methods in various fields like photodissociation, post-ionization fragmentation, and collisions." @default.
- W2918823128 created "2019-03-11" @default.
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- W2918823128 date "2019-04-01" @default.
- W2918823128 modified "2023-09-30" @default.
- W2918823128 title "Non-adiabatic dynamics combining Ehrenfest, decoherence, and multiscale approaches applied to ionic rare-gas clusters photodissociation, post-ionization fragmentation, and collisions" @default.
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- W2918823128 doi "https://doi.org/10.1016/j.comptc.2019.02.016" @default.
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