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
We illustrate the scope of time-dependent density-functional theory for strongly correlated (lattice...
We illustrate the potential of Time Dependent Density Functional Theory (TDDFT) for describing the n...
A decomposition of the exact exchange–correlation potential of time-dependent density functional the...
We show that the exact exchange-correlation potential of time-dependent density-functional theory di...
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-in...
We show that as an electron transfers between closed-shell molecular fragments at large separation, ...
DOI: 10.1039/b902613dThe exact exchange-correlation (XC) potential in time-dependent density-functio...
We address and quantify the role of nonadiabaticity (“memory effects”) in the exchange-correlation (...
When running time-dependent density functional theory (TDDFT) calculations for real-time simulations...
URL: http://link.aps.org/doi/10.1103/PhysRevLett.100.056404 DOI:10.1103/PhysRevLett.100.056404The e...
doi:10.1063/1.2406069Most applications of time-dependent density-functional theory (TDDFT) use the a...
We show that as an electron transfers between closed-shell molecular fragments at large separation, ...
URL:http://link.aps.org/doi/10.1103/PhysRevLett.97.036403 DOI:10.1103/PhysRevLett.97.036403Approxim...
A decomposition of the exact exchange-correlation potential of time-dependent density functional the...
We compute the exact exchange-correlation potential of the time-dependent density-functional theory...
We illustrate the scope of time-dependent density-functional theory for strongly correlated (lattice...
We illustrate the potential of Time Dependent Density Functional Theory (TDDFT) for describing the n...
A decomposition of the exact exchange–correlation potential of time-dependent density functional the...
We show that the exact exchange-correlation potential of time-dependent density-functional theory di...
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-in...
We show that as an electron transfers between closed-shell molecular fragments at large separation, ...
DOI: 10.1039/b902613dThe exact exchange-correlation (XC) potential in time-dependent density-functio...
We address and quantify the role of nonadiabaticity (“memory effects”) in the exchange-correlation (...
When running time-dependent density functional theory (TDDFT) calculations for real-time simulations...
URL: http://link.aps.org/doi/10.1103/PhysRevLett.100.056404 DOI:10.1103/PhysRevLett.100.056404The e...
doi:10.1063/1.2406069Most applications of time-dependent density-functional theory (TDDFT) use the a...
We show that as an electron transfers between closed-shell molecular fragments at large separation, ...
URL:http://link.aps.org/doi/10.1103/PhysRevLett.97.036403 DOI:10.1103/PhysRevLett.97.036403Approxim...
A decomposition of the exact exchange-correlation potential of time-dependent density functional the...
We compute the exact exchange-correlation potential of the time-dependent density-functional theory...
We illustrate the scope of time-dependent density-functional theory for strongly correlated (lattice...
We illustrate the potential of Time Dependent Density Functional Theory (TDDFT) for describing the n...
A decomposition of the exact exchange–correlation potential of time-dependent density functional the...