One of the most significant developments in computational atomic and molecular physics in
recent years has been the introduction of B-spline basis sets in calculations of atomic and …

The nanometer dimensions of the carbon nanotubes together with the unique electronic
structure of a graphene sheet make the electronic properties of these one-dimensional …

The field of organic electronics has been heavily impacted by the discovery and
development of π-conjugated conducting polymers. These polymers show great potential for …

We study the dipole response of atomic clusters by solving the equations of the time-
dependent local-density approximation in real time. The method appears to be more efficient …

In this paper we propose an extension of the self-consistent charge-density-functional tight-
binding (SCC-DFTB) method [M. Elstner et al., Phys. Rev. B 58, 7260 (1998)], which allows …

The static electric polarizability tensor of single-wall carbon nanotubes is calculated within
the random-phase approximation using a simple tight-binding model and a classical …

Single-photon ionization of C 60 and C 70 has been studied using synchrotron radiation in
an energy range from the ionization potential (7.54±0.04 eV for C 60 7.3±0.2 eV for C 70) up …

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 …

The photoabsorption spectrum of the C 60 molecule and those of Xe and Ba atoms inside
the C 60 molecule are calculated using a jelliumlike model for the confining cage. The …

The classification of electronic excitations in molecules and molecular nanostructures plays
an important role when tailoring materials with desired properties. One example of such a …