145 citations · 607 across the 13 of their papers we have counts for
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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…
cond-mat.mtrl-sci2010★ 13 cited
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…