Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 9, Issue 5, Pages 1072-1078Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b00061
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Funding
- Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy [DE-FG02-04ER15571]
- National Science Foundation [CHE-1663822]
- DOE
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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.
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