We present the first application of time-dependent density functional tight-binding method to rationalize photo-induced electron transfer in an experimental hexyl-protected Au25 cluster labeled with a pyrene fluorophore.

in this paper energy bands and berry curvature of graphene was studied. desired hamiltonian regarding the next-nearest neighbors obtained by tight binding model. by using the second quantization approach, the transformation matrix is calculated and the hamiltonian of system is diagonalized. with this hamiltonian, the band structure and wave function can be calculated. by using calculated wave f...

Abstract The calculation of the electron–phonon coupling from first principles is computationally very challenging and remains mostly out reach for systems with a large number atoms. Semi-empirical methods, like density functional tight binding (DFTB), provide framework obtaining quantitative results at moderate computational costs. Herein, we present new method based on DFTB approach computing...

An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In this scheme, the density matrix of the device region is propagated according to the Liouville-von Neumann equation. The semi-infinite leads give rise to dissi...