A new formulation of time-dependent density functional tight binding (TD-DFTB) is reported in this paper. It is derived from the application of the linear response theory to the ground state DFTB Hamiltonian, without the introduction of additional parameters for the description of the excited states. The method is validated for several sets of organic compounds, against the best theoretical estimates from the literature, density functional theory, semiempirical methods, and experimental data. The comparison shows that TD-DFTB gives reliable results both for singlet and triplet excitation energies. In addition, the application of TD-DFTB to open-shell systems shows promising results
WOS:000304203500015International audienceThe classic density-functional theory (DFT) formalism intro...
WOS:000304203500015International audienceThe classic density-functional theory (DFT) formalism intro...
This paper presents an evaluation of the performance of time-dependent density-functional response t...
We propose a new method of calculating electronically excited states that combines a density functio...
We propose a new method of calculating electronically excited states that combines a density functio...
We propose a new method of calculating electronically excited states that combines a density functio...
International audienceWe present a benchmark of the performances of the density functional tight-bin...
International audienceWe present a benchmark of the performances of the density functional tight-bin...
We present a consistent linear response formulation of the density functional based tight-binding me...
The time-dependent density functional based tight-binding (TD-DFTB) approach is generalized to accou...
We present a consistent linear response formulation of the density functional based tight-binding me...
We present a consistent linear response formulation of the density functional based tight-binding me...
The density functional based tight binding method (DFTB) is an approximation of Kohn-Sham (KS) DFT w...
WOS:000304203500015International audienceThe classic density-functional theory (DFT) formalism intro...
WOS:000304203500015International audienceThe classic density-functional theory (DFT) formalism intro...
WOS:000304203500015International audienceThe classic density-functional theory (DFT) formalism intro...
WOS:000304203500015International audienceThe classic density-functional theory (DFT) formalism intro...
This paper presents an evaluation of the performance of time-dependent density-functional response t...
We propose a new method of calculating electronically excited states that combines a density functio...
We propose a new method of calculating electronically excited states that combines a density functio...
We propose a new method of calculating electronically excited states that combines a density functio...
International audienceWe present a benchmark of the performances of the density functional tight-bin...
International audienceWe present a benchmark of the performances of the density functional tight-bin...
We present a consistent linear response formulation of the density functional based tight-binding me...
The time-dependent density functional based tight-binding (TD-DFTB) approach is generalized to accou...
We present a consistent linear response formulation of the density functional based tight-binding me...
We present a consistent linear response formulation of the density functional based tight-binding me...
The density functional based tight binding method (DFTB) is an approximation of Kohn-Sham (KS) DFT w...
WOS:000304203500015International audienceThe classic density-functional theory (DFT) formalism intro...
WOS:000304203500015International audienceThe classic density-functional theory (DFT) formalism intro...
WOS:000304203500015International audienceThe classic density-functional theory (DFT) formalism intro...
WOS:000304203500015International audienceThe classic density-functional theory (DFT) formalism intro...
This paper presents an evaluation of the performance of time-dependent density-functional response t...