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- W4382060810 abstract "We calculate differential Shannon entropies derived from time-dependent coordinate-space and momentum-space probability densities. This is performed for a prototype system of a coupled electron–nuclear motion. Two situations are considered, where one is a Born–Oppenheimer adiabatic dynamics, and the other is a diabatic motion involving strong non-adiabatic transitions. The information about coordinate- and momentum-space dynamics derived from the total and single-particle entropies is discussed and interpreted with the help of analytical models. From the entropies, we derive mutual information, which is a measure for the electron–nuclear correlation. In the adiabatic case, it is found that such correlations are manifested differently in coordinate- and momentum space. For the diabatic dynamics, we show that it is possible to decompose the entropies into state-specific contributions." @default.
- W4382060810 created "2023-06-27" @default.
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- W4382060810 date "2023-06-23" @default.
- W4382060810 modified "2023-10-14" @default.
- W4382060810 title "Differential Shannon Entropies Characterizing Electron–Nuclear Dynamics and Correlation: Momentum-Space Versus Coordinate-Space Wave Packet Motion" @default.
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- W4382060810 doi "https://doi.org/10.3390/e25070970" @default.
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