Differential Shannon entropies characterizing electron–nuclear dynamics and correlation: momentum-space versus coordinate-space wave packet motion
Please always quote using this URN: urn:nbn:de:bvb:20-opus-362670
- 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 analyticalWe 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.…
Author: | Peter SchürgerORCiD, Volker EngelORCiD |
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URN: | urn:nbn:de:bvb:20-opus-362670 |
Document Type: | Journal article |
Faculties: | Fakultät für Chemie und Pharmazie / Institut für Physikalische und Theoretische Chemie |
Language: | English |
Parent Title (English): | Entropy |
ISSN: | 1099-4300 |
Year of Completion: | 2023 |
Volume: | 25 |
Issue: | 7 |
Article Number: | 970 |
Source: | Entropy (2023) 25:7, 970. https://doi.org/10.3390/e25070970 |
DOI: | https://doi.org/10.3390/e25070970 |
Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
Tag: | correlation; differential Shannon entropy; electron–nuclear dynamics |
Release Date: | 2024/06/11 |
Licence (German): | CC BY: Creative-Commons-Lizenz: Namensnennung 4.0 International |