A real-time time-dependent density functional tight-binding...

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Journal of Chemical Theory and Computation 2020 / 06

A real-time time-dependent density functional tight-binding implementation for semiclassical excited state electron-nuclear dynamics and pump-probe spectroscopy simulations

Bonafé, Franco P., Aradi, Bálint, Hourahine, Ben, Medrano, Carlos R., Hernandez, Federico J, Frauenheim, Thomas, Sanchez, Cristian G.
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Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.9b01217
Date:
June, 2020
File:
PDF, 5.82 MB
2020
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