Atomic clusters, consisting of a few to a few thousand atoms, have emerged over the past 40
years as the ultimate nanoparticles, whose structure and properties can be controlled one …

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …

Since the electronic Schrödinger equation (SE) was first written down, it was clear that it
cannot be solved exactly for real molecular systems due to the electron-electron interaction …

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 …

▪ Abstract Time-dependent density functional theory (TDDFT) can be viewed as an exact
reformulation of time-dependent quantum mechanics, where the fundamental variable is no …

We present a computer package aimed at the simulation of the electron–ion dynamics of
finite systems, both in one and three dimensions, under the influence of time-dependent …

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 …

Time-dependent density-functional theory (TDDFT) extends the basic ideas of ground-state
density-functional theory (DFT) to the treatment of excitations and of more general time …

Atomic clusters are aggregates of atoms containing a few to several thousand atoms. Due to
the small size of these pieces of matter, the properties of atomic clusters in general are …

Homologous classes of polycyclic aromatic hydrocarbons (PAHs) in their crystalline state
are among the most promising materials for organic opto-electronics. Following previous …