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

The structural properties of free nanoclusters are reviewed. Special attention is paid to the
interplay of energetic, thermodynamic, and kinetic factors in the explanation of cluster …

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 …

Two types of methods are commonly used to describe the van der Waals cohesive
properties of graphitic systems: one is based on density functional theory and the other on …

The interlayer binding energy of graphite is obtained by a semiempirical method in which ab
initio calculations based on the density functional theory (DFT) are supplemented with an …

Density functional theory has been used to study the interaction of molecular and atomic
hydrogen with (5, 5) and (6, 6) single-wall carbon nanotubes. Static calculations allowing for …

The interaction potential of a Li atom with a graphene layer is calculated using the local
density approximation to the density functional theory. Two configurations corresponding to …

The analytical expressions for the van der Waals potential energy and force between two
crossed carbon nanotubes are presented. The Lennard-Jones potential between pairs of …

Molecular semiconductors are increasingly used in devices, but understanding of
elementary nanoscopic processes in molecular film growth is in its infancy. Here we use real …