Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions

Optical absorption in bulk Si (top left), GaAs (top right), CdTe (bottom left) and AlAs (bottom right): experimental opti- cal absorption spectra (open circles) are compared

The excitation energies of the first and second excited states calculated in STDDM-b (triangles), STDDM ∗ -b (circles) and ESRPA (squares) are shown in fig.. The exact solution is

L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des

“Real time analysis” of the ion density measured by the satellite DEMETER in relation with the seismic activity..

Keywords : stochastic differential equation, Euler scheme, rate of convergence, Malliavin calculus.. AMS classification: 65C20 60H07 60H10 65G99

We conclude this section with an investigation of how the functional F,,c and the resulting exchange-correlation potentials behave under the gauge transformation

In order to set up the TFDW model we imagine (in analogy to the nonrelativistic case) that the HF propagator can be replaced by a propagator of an effective field theory. where

Considering different initial electronic states of doubly charged uracil, we show that fragmentation depends critically on the energy, shape and intramolecular chemical environment