most citedAccurate ionic forces and geometry optimisation in linear scaling density-functional theory with local orbitals

86 citations

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cond-mat.mtrl-sci2011★ 86 cited

Accurate ionic forces and geometry optimisation in linear scaling density-functional theory with local orbitals

N. D. M. Hine, M. Robinson, P. D. Haynes +3

Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conve…

cond-mat.mtrl-sci2010★ 32 cited

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…