Hybrid basis and multi-center grid method for strong-field processes
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866912708531585024 |
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| author | Hamer, Kyle A. Gharibnejad, Heman Argenti, Luca Douguet, Nicolas |
| author_facet | Hamer, Kyle A. Gharibnejad, Heman Argenti, Luca Douguet, Nicolas |
| contents | We present a time-dependent framework that combines a hybrid Gaussian-FEDVR basis with a multicenter grid to simulate strong-field and attosecond dynamics in atoms and molecules. The method incorporates the construction of the orthonormal hybrid basis, the evaluation of electronic integrals, a unitary time-propagation scheme, and the extraction of optical and photoelectron observables. Its accuracy and robustness are benchmarked on one-electron systems such as atomic hydrogen and the dihydrogen cation ($\text{H}_{2}^{+}$) through comparisons with essentially-exact reference resutls for bound-state energies, high-harmonic generation spcetra, photoionization cross sections, and photoelectron momentum distributions. This work establishes the groundwork for its integration with quantum-chemistry methods, which are already operational but will be detailed in future work, thereby enabling ab initio simulations of correlated polyatomic systems in intense ultrafast laser fields. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2510_09793 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Hybrid basis and multi-center grid method for strong-field processes Hamer, Kyle A. Gharibnejad, Heman Argenti, Luca Douguet, Nicolas Atomic Physics We present a time-dependent framework that combines a hybrid Gaussian-FEDVR basis with a multicenter grid to simulate strong-field and attosecond dynamics in atoms and molecules. The method incorporates the construction of the orthonormal hybrid basis, the evaluation of electronic integrals, a unitary time-propagation scheme, and the extraction of optical and photoelectron observables. Its accuracy and robustness are benchmarked on one-electron systems such as atomic hydrogen and the dihydrogen cation ($\text{H}_{2}^{+}$) through comparisons with essentially-exact reference resutls for bound-state energies, high-harmonic generation spcetra, photoionization cross sections, and photoelectron momentum distributions. This work establishes the groundwork for its integration with quantum-chemistry methods, which are already operational but will be detailed in future work, thereby enabling ab initio simulations of correlated polyatomic systems in intense ultrafast laser fields. |
| title | Hybrid basis and multi-center grid method for strong-field processes |
| topic | Atomic Physics |
| url | https://arxiv.org/abs/2510.09793 |