Two-Mode Floquet Fewest Switches Surface Hopping for Nonadiabatic Dynamics Driven by Two-Frequency Laser Fields
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
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2026
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| _version_ | 1866909983454527488 |
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| author | Han, Jiayue Mosallanejad, Vahid Bi, Ruihao Dou, Wenjie |
| author_facet | Han, Jiayue Mosallanejad, Vahid Bi, Ruihao Dou, Wenjie |
| contents | Two-frequency (two-color) laser fields provide a powerful and flexible means for steering molecular dynamics. However, quantitatively reliable and scalable theoretical tools for simulating laser-driven nonadiabatic processes under such fields remain limited. Here, we develop a two-mode Floquet fewest switches surface hopping (two-mode F-FSSH) approach for two-frequency driving within a mixed quantum-classical framework. We validate the algorithm on three driven one-dimensional two-state models: a Rabi model and two avoided-crossing scattering models. The electronic and nuclear dynamics are benchmarked against numerically exact results from split-operator calculations, showing good agreement across a broad range of field parameters and initial conditions. These results establish two-mode F-FSSH as a practical framework for simulating and designing two-frequency control protocols and motivate extensions to more realistic experimental settings. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2601_03863 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Two-Mode Floquet Fewest Switches Surface Hopping for Nonadiabatic Dynamics Driven by Two-Frequency Laser Fields Han, Jiayue Mosallanejad, Vahid Bi, Ruihao Dou, Wenjie Chemical Physics Two-frequency (two-color) laser fields provide a powerful and flexible means for steering molecular dynamics. However, quantitatively reliable and scalable theoretical tools for simulating laser-driven nonadiabatic processes under such fields remain limited. Here, we develop a two-mode Floquet fewest switches surface hopping (two-mode F-FSSH) approach for two-frequency driving within a mixed quantum-classical framework. We validate the algorithm on three driven one-dimensional two-state models: a Rabi model and two avoided-crossing scattering models. The electronic and nuclear dynamics are benchmarked against numerically exact results from split-operator calculations, showing good agreement across a broad range of field parameters and initial conditions. These results establish two-mode F-FSSH as a practical framework for simulating and designing two-frequency control protocols and motivate extensions to more realistic experimental settings. |
| title | Two-Mode Floquet Fewest Switches Surface Hopping for Nonadiabatic Dynamics Driven by Two-Frequency Laser Fields |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2601.03863 |