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- W2518781646 abstract "We report the development of a real time propagation method for solving the time-dependent relativistic exact two-component density functional theory equations (RT-X2C-TDDFT). The method is fundamentally non-perturbative and may be employed to study nonlinear responses for heavy elements which require a relativistic Hamiltonian. We apply the method to several group 12 atoms as well as heavy-element hydrides, comparing with the extensive theoretical and experimental studies on this system, which demonstrates the correctness of our approach. Because the exact two-component Hamiltonian contains spin-orbit operators, the method is able to describe the non-zero transition moment of otherwise spin-forbidden processes in non-relativistic theory. Furthermore, the two-component approach is more cost effective than the full four-component approach, with similar accuracy. The RT-X2C-TDDFT will be useful in future studies of systems containing heavy elements interacting with strong external fields." @default.
- W2518781646 created "2016-09-23" @default.
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- W2518781646 date "2016-09-13" @default.
- W2518781646 modified "2023-10-16" @default.
- W2518781646 title "Real time propagation of the exact two component time-dependent density functional theory" @default.
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- W2518781646 doi "https://doi.org/10.1063/1.4962422" @default.
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