208 citations · 428 across the 6 of their papers we have counts for
6 papers
Band gaps in pseudopotential self-consistent GW calculations
V. A. Popa, G. Brocks, P. J. Kelly
For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper…
Ab initio study of magnesium alanate, Mg(AlH4)2
M. J. van Setten, G. A. de Wijs, V. A. Popa +1
Magnesium alanate Mg(AlH4)2 has recently raised interest as a potential material for hydrogen storage. We apply ab initio calculations to characterize structural, electronic and en…
Conductance calculations for quantum wires and interfaces: mode matching and Green functions
P. A. Khomyakov, G. Brocks, V. Karpan +2
Landauer's formula relates the conductance of a quantum wire or interface to transmission probabilities. Total transmission probabilities are frequently calculated using Green func…
Real space finite difference method for conductance calculations
Petr A. Khomyakov, Geert Brocks
We present a general method for calculating coherent electronic transport in quantum wires and tunnel junctions. It is based upon a real space high order finite difference represen…
Electronic Correlations in Oligo-acene and -thiophene Organic Molecular Crystals
Geert Brocks, Jeroen van den Brink, Alberto F. Morpurgo
From first principles calculations we determine the Coulomb interaction between two holes on oligo-acene and -thiophene molecules in a crystal, as a function of the oligomer length…
The difference between Si and Ge(001) surfaces in the initial stages of growth
G. Brocks, J. H. Snoeijer, P. J. Kelly +2
The initial stages of growth of Ge and Si on the Ge(001) surface are studied and compared to growth on the Si(001) surface. Metastable rows of diluted ad-dimers exist on both surfa…