Implementation of quasiclassical mapping approaches for nonadiabatic molecular dynamics in the PySurf package
Quasiclassical methods for nonadiabatic molecular dynamics, based on Mayer-Miller-Stock-Thoss mapping, are implemented in the open source computer package PySurf. This complements the implementation of surface hopping approaches performed in previous studies, and leads to a unified code that allows...
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| Hauptverfasser: | , , , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
2025
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| In: |
Physical chemistry, chemical physics
Year: 2025, Jahrgang: 27, Heft: 36, Pages: 19105-19122 |
| ISSN: | 1463-9084 |
| DOI: | 10.1039/D5CP01194A |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1039/D5CP01194A Verlag, lizenzpflichtig, Volltext: https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp01194a 
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| Verfasserangaben: | David Picconi, Maximilian F. S. J. Menger, Elisa Palacino-González, Edison X. Salazar and Shirin Faraji |
MARC
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| 245 | 1 | 0 | |a Implementation of quasiclassical mapping approaches for nonadiabatic molecular dynamics in the PySurf package |c David Picconi, Maximilian F. S. J. Menger, Elisa Palacino-González, Edison X. Salazar and Shirin Faraji |
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| 520 | |a Quasiclassical methods for nonadiabatic molecular dynamics, based on Mayer-Miller-Stock-Thoss mapping, are implemented in the open source computer package PySurf. This complements the implementation of surface hopping approaches performed in previous studies, and leads to a unified code that allows nonadiabatic dynamics simulations using various mapping approaches (Ehrenfest dynamics, the linearised semiclassical initial value representation, the Poisson-bracket mapping equation, the “unity” approach for the identity operator, the spin mapping, and the symmetrical quasiclassical windowing method) as well as different flavours of surface hopping (fewest-switches, Landau-Zener, and a mapping-inspired scheme). Furthermore, a plugin is developed to provide diabatic vibronic models as input in a sum-of-products form. This opens the way to the benchmark of different types of trajectory-based propagators on different models, against exact quantum dynamical simulations performed, e.g., by the multiconfigurational time-dependent Hartree method. Illustrative calculations, performed using the whole set of available propagators, are presented for different harmonic and anharmonic two-state models, exhibiting various degrees of correlation between vibrational modes. | ||
| 700 | 1 | |a Menger, Maximilian |e VerfasserIn |0 (DE-588)1312097426 |0 (DE-627)1871847613 |4 aut | |
| 700 | 1 | |a Palacino-González, Elisa |e VerfasserIn |4 aut | |
| 700 | 1 | |a Salazar, Edison X. |e VerfasserIn |4 aut | |
| 700 | 1 | |a Faraji, Shirin |e VerfasserIn |4 aut | |
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