3 papers
physics.comp-ph2005
Analytical Hartree-Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions
K. Doll, R. Dovesi, R. Orlando
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of one and two-dimensional periodi…
cond-mat.mtrl-sci2004
CO adsorption on the Pt(111) surface: a comparison of a gradient corrected functional and a hybrid functional
K. Doll
The adsorption of CO on the Pt(111) surface in a root3 x root3 pattern has been studied with the gradient corrected functional of Perdew and Wang and the B3LYP hybrid functional. A…
cond-mat.mtrl-sci2003
Density functional study of Ni bulk, surfaces and the adsorbate systems Ni(111)(root 3 x root 3)-Cl, and Ni(111)(2 x 2)-K
K. Doll
Nickel bulk, the low index surfaces and the adsorbate systems Ni(111) (root 3 x root3)-Cl, and Ni(111)(2 x 2)-K are studied with gradient corrected density functional calculations.…