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13 papers · 1 filter
Basis Functions for Linear-Scaling First-Principles Calculations
E. Hernandez, M. J. Gillan, C. M. Goringe
In the framework of a recently reported linear-scaling method for density-functional-pseudopotential calculations, we investigate the use of localized basis functions for such work…
The Structure, Dynamics and Electronic Structure of Liquid Ag-Se Alloys Investigated by Ab Initio Simulation
F. Kirchhoff, J. M. Holender, M. J. Gillan
Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three…
Composition Dependence of the Structure and Electronic Properties of Liquid Ga-Se Alloys Studied by Ab Initio Molecular Dynamics Simulation
J. M. Holender, M. J. Gillan
Ab initio molecular dynamics simulation is used to study the structure and electronic properties of the liquid Ga-Se system at the three compositions GaSe, GaSe and GaSe$_3…
The Influence of Gradient Corrections on Bulk and Surface Properties of TiO2 and SnO2
J. Goniakowski, J. M. Holender, L. N. Kantorovich +2
First-principles calculations based on density functional theory and the pseudo\-potential method have been used to investigate the influence of gradient corrections to the standar…
The Adsorption of H2O on TiO2 and SnO2(110) Studied by First-Principles Calculations
J. Goniakowski, M. J. Gillan
First-principles calculations based on density functional theory and the pseudopotential method have been used to investigate the energetics of HO adsorption on the (110) surfa…
Towards a Linear-Scaling DFT Technique: The Density Matrix Approach
E. Hernandez, C. M. Goringe, M. J. Gillan
A recently proposed linear-scaling scheme for density-functional pseudopotential calculations is described in detail. The method is based on a formulation of density functional the…