As an aid towards improving the treatment of exchange and correlation effects in electronic structure calculations, it is desirable to have a clear picture of the errors introduced by currently popular approximate ...

We investigate the stability of small clusters using density functional theory to compute the total energy, forces, and vibrational frequencies using linear response. We exhibit an efficient and computationally low-cost ...

We study the validity of continuum elasticity theory for the heteroepitaxial Ag/Pt(111) system, by performing ab initio calculations of the structure, stress, and elastic constants. Interlayer separations after the deposition ...

We have studied the structural, elastic, and optical properties of selenium nanowires, as well as bulk selenium, by performing first-principles density functional theory calculations. The nanowires are structurally similar ...

The adsorption of CO on unreconstructed and reconstructed Ir{100} has been studied, using a combination of density functional theory and thermodynamics, to determine the relative stability of the two phases as a function ...

We investigate the stability of small clusters using density functional theory to compute the total energy, forces, and vibrational frequencies using linear response. We exhibit an efficient and computationally low-cost ...

The electronic states of self-organized Fe nanoislands on a Au(111) surface have been investigated using low-temperature scanning tunneling microscopy and spectroscopy. We show that the local density of states is dominated ...

We have studied the reconstruction of Pt(111) theoretically using a two-dimensional Frenkel-Kontorova model for which all parameters have been obtained from ab initio calculations. We find that the unreconstructed surface ...