B. Delley

From molecules to solids with the DMol3 approach

Recent extensions of the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids are described. Furthermore the method fo...

Efficient and accurate expansion methods for molecules in local density models

The effects of truncation of the effective Hamiltonian of local density theory through shape approximations to the molecular charge density are examined. A self-consistent multi...

Metal-Metal Bonding in Cr-Cr and Mo-Mo Dimers: Another Success of Local Spin-Density Theory

Self-consistent local-spin-density total-energy calculations for ${\mathrm{Cr}}_{2}$ and ${\mathrm{Mo}}_{2}$ yield ${^{1}\ensuremath{\Sigma}_{\mathrm{g}}}^{+}$ ground states wit...

Calculated electron distribution for tetrafluoroterephthalonitrile (TFT)

Adsorption of Cu and Ag atoms on Si(111) surfaces: Local density functional determination of geometries and electronic structures

The electronic structures, adsorption geometries, chemisorption energies, and vibrational frequencies of single Cu and Ag atoms on Si(111) surfaces are determined by self-consis...

Chemisorption bonding, site preference, and chain formation at the K/Si(001)<i>2×1</i>interface

A variety of possible chemisorption models has been investigated for the K/Si(001)2×1 interface by use of the local-density formalism and the discrete variational method to carr...

Bonding of noble metals to semiconductor surfaces: first-principles calculations of copper and silver on silicon(111)

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTBonding of noble metals to semiconductor surfaces: first-principles calculations of copper and silver on silicon(111)Shih Hung Chou, ...

Charge-density study of boron nitrilotriacetate, C₆H₆BNO₆, at 100 K: a comparison of polar bonds