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5 papers · 1 filter
System-size convergence of point defect properties: The case of the silicon vacancy
Fabiano Corsetti, Arash A. Mostofi
We present a comprehensive study of the vacancy in bulk silicon in all its charge states from 2+ to 2-, using a supercell approach within plane-wave density-functional theory, and…
Bulk and surface energetics of lithium hydride crystal: benchmarks from quantum Monte Carlo and quantum chemistry
S. J. Binnie, S. J. Nolan, N. D. Drummond +4
We show how accurate benchmark values of the surface formation energy of crystalline lithium hydride can be computed by the complementary techniques of quantum Monte Carlo (QMC) an…
Dispersion interactions between semiconducting wires
Alston J. Misquitta, James Spencer, Anthony J. Stone +1
The dispersion energy between extended molecular chains (or equivalently infinite wires) with non-zero band gaps is generally assumed to be expressible as a pair-wise sum of atom-a…
Ab initio statistical mechanics of surface adsorption and desorption: II. Nuclear quantum effects
D. Alfe`, M. J. Gillan
We show how the path-integral formulation of quantum statistical mechanics can be used to construct practical {\em ab initio} techniques for computing the chemical potential of mol…
Projector self-consistent DFT+U using non-orthogonal generalized Wannier functions
David D. O'Regan, Nicholas D. M. Hine, Mike C. Payne +1
We present a formulation of the density-functional theory + Hubbard model (DFT+U) method that is self-consistent over the choice of Hubbard projectors used to define the correlated…