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...

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...

A highly efficient new algorithm for time-dependent density-functional theory (TDDFT) calculations is presented. In this algorithm, a dual-level approach to speed up DFT calculations (Nakajima and Hirao, J Chem Phys 2006, 124, 184108) is combined with a state-specific (SS) algorithm for TDDFT (Chiba et al., Chem Phys Lett 2006, 420, 391). The dual-level SS-TDDFT algorithm was applied to excitat...

We contend that the dependence of traditional density functional theory (DFT) on the one-electron density alone is both its strength and its weakness. We argue that progress beyond Kohn–Sham DFT involves the introduction of two-electron information and present intracules as a natural and concise source of this. We define special cases called the Jand K-intracules and discuss these in the contex...

J. I. Fuks, P. Elliott, A. Rubio, 3 and N. T. Maitra Nano-Bio Spectroscopy group, Dpto. Fı́sica de Materiales, Universidad del Paı́s Vasco, Centro de Fı́sica de Materiales CSIC-UPV/EHU-MPC and DIPC, Av. Tolosa 72, E-20018 San Sebastián, Spain Department of Physics and Astronomy, Hunter College and the City University of New York, 695 Park Avenue, New York, New York 10065, USA Fritz-Haber-Institut ...

We introduce a short-range correlation density functional defined with respect to a multi-determinantal reference which is meant to be used in a multi-determinantal extension of the Kohn–Sham scheme of density functional theory based on a long-range/short-range decomposition of the Coulomb electron–electron interaction. We construct the local density approximation for this functional and discus...

We consider the pairing Hamiltonian and systematically construct its density functional in the strong-coupling limit and in the limit of large particle number. In the former limit, the functional is an expansion into central moments of occupation numbers. In the latter limit, the functional is known from BCS theory. Both functionals are nonlocal in structure, and the nonlocalities are in the fo...

Carrying out a first-principles calculation assuming linear relationship between the electron density at Be nucleus and the electron-capture EC decay rate, we explained why Be@C60 shows higher EC decay rate than Be crystal, which was originally found experimentally by Ohtsuki et al. Phys. Rev. Lett. 93, 112501 2004 . From the results of the calculation, we found that there are inequivalent four...