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 present the extension of Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) to real-time Time Dependent Density Functional Theory (rt-TDDFT). FDE is a DFT-in-DFT embedding method that allows to partition a larger Kohn-Sham system into a set of smaller, coupled Kohn-Sham systems. Additional to the computational advantage, FDE provides physical insight into...

Coding is, for most of us, a painful time-consuming task; the production of even the simplest code piece may require anything from a few minutes to several days of work, with most of the time dedicated to looking for information completely unrelated to the Physics of the problem or the design of the algorithm. Due to this fact, there is obviously not enough time in these sessions to build these...

J. L. Alonso, 2 X. Andrade, P. Echenique, 2 F. Falceto, 2 D. Prada-Gracia, and A. Rubio Departamento de F́ısica Teórica, Universidad de Zaragoza, Pedro Cerbuna 12, E-50009 Zaragoza, Spain. Instituto de Biocomputación y F́ısica de Sistemas Complejos (BIFI). European Theoretical Spectroscopy Facility, Departamento de F́ısica de Materiales, Universidad del Páıs Vasco, Centro Mixto CSIC-UPV, and DIPC,...

We present a linear-response approach for time-dependent density-functional theories using time-adiabatic functionals. The resulting theory can be performed both in the time and in the frequency domain. The derivation considers an impulsive perturbation after which the Kohn-Sham orbitals develop in time autonomously. The equation describing the evolution is not strictly linear in the wave funct...

the interaction of a nitrosyl hydride (hno) molecule with b12n12 nanocage was explored by means of density functional calculations. it was found that hno prefers to be adsorbing on a boron atom of the cage with adsorption energy of -0.65 ev. this adsorption process significantly shifts the homo-lumo gap (eg) of the cage to lower energies, thereby reducing eg of the cage from 6.84 to 2.45 ev. ti...