We recently adapted the Auxiliary DFT framework as implemented in deMon2k to simulation of time-dependent problems via Runge and Gross equations. Our implementation so-called Real-Time-Time-Dependent ADFT (RT-TD-ADFT) fully benefits from algorithms available carry out variational density fitting, notably MINRES algorithm proposed for self-consistent-field calculations. test here first time cont...

With the aim of exploring the electronic and optical properties of some interesting conductive copolymers in view of potential applications, a regular oligomer systems made of aniline and three reference heterocyclic compounds (pyrrole, thiophene and furan) are studied using density functional theory (DFT) and time dependent density functional theory (TDDFT) calculations at B3LYP/6-31+G(d,p) le...

The behavior of interacting electrons in a perfect crystal under macroscopic external electric and magnetic fields is studied. Effective Maxwell equations for the macroscopic electric and magnetic fields are derived starting from time-dependent density functional theory. Effective permittivity and permeability coefficients are obtained.

We present the optical properties of fully (C42F28, PF-RUB) and half-fluorinated (C42F14H14; F14-RUB) rubrene, both in thin films and as monomers in solution and compare them to hydrogenated rubrene (C42H28, RUB). All three compounds show similar optical absorption bands and photoluminescence line shapes. The results are interpreted with density functional calculations of the orbital energies a...

The optical response of the lowest energy isomers of the C20 family is calculated using time-dependent density functional theory within a real-space, real-time scheme. Significant differences are found among the spectra of the different isomers, and thus we propose optical spectroscopy as a tool for experimental investigation of the structure of these important clusters.

Several techniques have appeared in the literature to solve the equations of time-dependent density functional theory. We compare the efficiency of different methods based on mesh representations of the wave functions (direct and Fourier space), taking as a test case the calculation of the surface plas-mon in the cluster Na 8. For smaller systems, the methods have comparable efficiency, but for...

Jeppe Gavnholt,1 Angel Rubio,2 Thomas Olsen,1 Kristian S. Thygesen,3 and Jakob Schiøtz1,* 1Department of Physics, Danish National Research Foundation’s Center for Individual Nanoparticle Functionality (CINF), Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark 2Dpto. Fisica de Materiales, European Theoretical Spectroscopy Facility (ETSF), Universidad del Pais Vasco, E-20018 Donosti...

N. T. Maitra,1,* T. N. Todorov,2 C. Woodward,3 and K. Burke4 1Department of Physics and Astronomy, Hunter College and the Graduate Center of the City University of New York, 695 Park Avenue, New York, New York 10065, USA 2School of Mathematics and Physics, Queen’s University Belfast, Belfast BT7 1NN, United Kingdom 3Department of Mathematics, Hill Center, Rutgers, the State University of New Je...

The ground-state electronic and structural properties, and the electronic excitations of the lowest energy isomers of the Ag8 cluster are calculated using density functional theory (DFT) and timedependent DFT (TDDFT) in real time and real space scheme, respectively. The optical spectra provided by TDDFT predict that the D2d dodecahedron isomer is the structural minimum of Ag8 cluster. Indeed, i...