The booming field of molecular electronics has fostered a surge of computational research
on electronic properties of organic molecular solids. In particular, with respect to a …

We review density functional theory (DFT) within the Kohn-Sham (KS) and the generalized
KS (GKS) frameworks from a theoretical perspective for both time-independent and time …

The transfer of charge at the molecular level plays a fundamental role in many areas of
chemistry, physics, biology and materials science. Today, more than 60 years after the …

Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

We report on the background, current status, and current lines of development of the octopus
project. This program materializes the main equations of density‐functional theory in the …

We apply the coupled dynamics of time-dependent density functional theory and Maxwell
equations to the interaction of intense laser pulses with crystalline silicon. As a function of …

Octopus is a general-purpose density-functional theory (DFT) code, with a particular
emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the …

We present a method suitable for large-scale accurate simulations of excited state dynamics
within the framework of time-dependent density functional theory (DFT). This is achieved by …

We investigate the electronic coupling between a TiO2 nanowire and a natural dye
sensitizer, using state-of-the-art time-dependent first-principles calculations. The model dye …

From the early models of electronic stopping power to the current first principles simulations,
the techniques evolved to increase the range of validity and to reduce empiricism. Thanks to …