This review discusses progress in efficient solvers which have as their foundation a
representation in real space, either through finite-difference or finite-element formulations …

Isolation of cyclic (alkyl) amino carbenes (cAACs) in 2005 has been a major achievement in
the field of stable carbenes due to their better electronic properties. cAACs and bicyclic …

Silicon is the most important semiconducting material in the microelectronics industry. If
current miniaturization trends continue, minimum device features will soon approach the …

Progress in nanoscience is becoming increasingly dependent on simulation and modelling.
This is due to a combination of three factors: the reduced size of nano-objects, the …

Quasiparticle gaps, self-energy corrections, exciton Coulomb energies, and optical gaps in
Si quantum dots are calculated from first principles using a real-space pseudopotential …

We describe the formalism, as well as numerical and implementation issues behind
PARSEC–the pseudopotential algorithm for real‐space electronic structure calculations. Its …

We present a detailed study of the electronic properties of CdSe nanocrystals in the absence
and presence of a dielectric medium. The electronic structure of the nanocrystal is modeled …

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 …

Static polarizabilities and optical absorption spectra for the ground state structures of gold
clusters (Au n, n= 2–14 and 20) are investigated from first principles within static and time …

Car-Parrinello molecular dynamics simulated annealings were carried out for clusters Si n,
Ge n, and Sn n (n<~ 1 3). We investigate the temperature regions in which these clusters …