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arxiv: 1211.2012 · v1 · pith:MLG7OV5Pnew · submitted 2012-11-08 · ⚛️ physics.chem-ph · cond-mat.mtrl-sci· cond-mat.other

Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential

classification ⚛️ physics.chem-ph cond-mat.mtrl-scicond-mat.other
keywords dynamicalstepsdynamicsevolutionexactexchange-correlationnon-localpotential
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We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially non-local and time non-local dependence on the density. Using one-dimensional two-electron model systems, we illustrate these steps for a range of non-equilibrium dynamical situations relevant for modeling of photo-chemical/physical processes: field-free evolution of a non-stationary state, resonant local excitation, resonant complete charge-transfer, and evolution under an arbitrary field. Lack of these steps in usual approximations yield inaccurate dynamics, for example predicting faster dynamics and incomplete charge transfer.

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