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- W3209975504 abstract "This article presents the program module texttt{RhoDyn} as part of the texttt{OpenMolcas} project intended to study ultrafast electron dynamics within the density-matrix-based time-dependent restricted active space configuration interaction framework ($rho$-TD-RASCI). The formalism allows for the treatment of spin-orbit coupling effects, accounts for nuclear vibrations in the form of a vibrational heat-bath, and naturally incorporates (auto)ionization effects. Apart from describing the theory behind and the program workflow, the paper also contains examples of its application to the simulations of the linear L$_{2,3}$ absorption spectra of titanium complex, high harmonic generation in the hydrogen molecule, ultrafast charge migration in benzene and iodoacetylene, and spin-flip dynamics in the core-excited states of iron complexes." @default.
- W3209975504 created "2021-11-08" @default.
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- W3209975504 date "2021-11-01" @default.
- W3209975504 modified "2023-09-27" @default.
- W3209975504 title "RhoDyn: a $rho$-TD-RASCI framework to study ultrafast electron dynamics in molecules." @default.
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