Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation
نویسندگان
چکیده
منابع مشابه
Excitation Energies from Real-Time Propagation of the Four-Component Dirac-Kohn-Sham Equation.
We report the first implementation of real-time time-dependent density functional theory (RT-TDDFT) at the relativistic four-component level of theory. In contrast to the perturbative linear-response TDDFT approach (LR-TDDFT), the RT-TDDFT approach performs an explicit time propagation of the Dirac-Kohn-Sham density matrix, offering the possibility to simulate molecular spectroscopies involving...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2015
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct501078d