Time-dependent density-functional tight-binding method with the third-order expansion of electron density

The Journal of Chemical Physics
Yoshio Nishimoto

Abstract

We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of the third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demo...Continue Reading

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Citations

Jan 14, 2016·The Journal of Physical Chemistry. a·Yoshio Nishimoto
Mar 9, 2017·Journal of Chemical Theory and Computation·Julian J KranzThomas A Niehaus
Jan 3, 2019·The Journal of Chemical Physics·Kota HanasakiHirohiko Kono
Nov 17, 2016·The Journal of Chemical Physics·Robert RügerLucas Visscher
Mar 29, 2020·Journal of Computational Chemistry·Mayu InamoriHiromi Nakai
May 1, 2021·The Journal of Physical Chemistry. a·Marc de Wergifosse, Stefan Grimme
Oct 22, 2019·Journal of Chemical Theory and Computation·Arnaud Fihey, Denis Jacquemin

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