The response of an extended periodic system to a homogeneous field ~of wave-vector q50) cannot be obtained from a q50 time-dependent density functional theory ~TDDFT! calculation, because the RungeGross theorem does not apply. Time-dependent current–density functional theory is needed and demonstrates that one key ingredient missing from TDDFT is the macroscopic current. In the low-frequency li...

We have studied the medium effects on the frequency-dependent polarizability of water by separating the total polarizability of water clusters into polarizabilities of the individual water molecules. A classical frequency-dependent dipole–dipole interaction model based on classical electrostatics and an Unsöld dispersion formula has been used. It is shown that the model reproduces the polarizab...

In this work we investigated by density functional theory (DFT)/time-dependent DFT (TDDFT) supramolecular complexes for photoinitiated electron collection, in particular [{(bpy)2Ru(dpp)}2RhCl2] and related catalysts derived by variation of the ligand/metal. The electron collection in this class of catalysts enables hydrogen production or DNA cleavage, among other applications. Changes in excita...

Linear-response time-dependent density-functional theory (TDDFT) can describe excitonic features in the optical spectra of insulators and semiconductors, using exchange-correlation (xc) kernels behaving as $-1/k^{2}$ to leading order. We show how excitons be modeled real-time TDDFT, an xc vector potential constructed from approximate, long-range corrected kernels. demonstrate for various materi...

Angel Rubio‡ University of the Basque Country UPV/EHU, Nano-Bio Spectroscopy Group, Avenida de Tolosa 72, 20018 San Sebastian, Spain and Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany. Center for Free-Electron Laser Science and Department of Physics, University of Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany (Dated: September...

On an " interaction by moments " property of four center integrals. Abstract The four center integrals needed in the Hartree Fock approximation and in TDDFT linear response are known to be difficult to calculate for orbitals of the Slater type or of finite range. We show that the interaction of pairs of products that do not mutually intersect may be replaced by the interaction of their moments,...