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• W2787708739 abstract "Real-time time-dependent density functional theory (RT-TDDFT) provides a practical algorithm for propagating a many-electron system driven by external laser fields. The fields are included nonperturbatively in the propagation, and the molecular reduced single-electron density operator and various spectroscopic and diffraction signals can be computed directly, avoiding the expensive calculation of many-body states. Nonlinear optical signals contain contributions of multiple pathways. A phase cycling protocol is implemented in order to separate these pathways. Simulations of XUV four-wave mixing signals in the CO molecule are compared with ab initio sum-over-states calculations." @default.
• W2787708739 created "2018-02-23" @default.
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• W2787708739 date "2018-02-16" @default.
• W2787708739 modified "2023-09-24" @default.
• W2787708739 title "Phase Cycling RT-TDDFT Simulation Protocol for Nonlinear XUV and X-ray Molecular Spectroscopy" @default.
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• W2787708739 doi "https://doi.org/10.1021/acs.jpclett.8b00061" @default.
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