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- W2322619595 endingPage "749" @default.
- W2322619595 startingPage "739" @default.
- W2322619595 abstract "Real‐time time‐dependent functional theory (RT‐TDDFT) directly propagates the electron density in the time domain by integrating the time‐dependent Kohn–Sham equations. This is in contrast to the popular linear response TDDFT matrix formulation that computes transition frequencies from a ground state reference. RT‐TDDFT is, therefore, a potentially powerful technique for modeling atto‐ to picosecond electron dynamics, including charge transfer pathways, the response to a specific applied field, and frequency dependent linear and nonlinear properties. However, qualitatively incorrect electron dynamics and time‐dependent resonant frequencies can occur when perturbing the density away from the ground state due to the common adiabatic approximation. An overview of the RT‐TDDFT method is provided here, including examples of some cases that lead to this qualitatively incorrect behavior. © 2016 Wiley Periodicals, Inc." @default.
- W2322619595 created "2016-06-24" @default.
- W2322619595 creator A5009969515 @default.
- W2322619595 creator A5088907365 @default.
- W2322619595 date "2016-02-05" @default.
- W2322619595 modified "2023-10-11" @default.
- W2322619595 title "Electron dynamics with real‐time time‐dependent density functional theory" @default.
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