269 citations · 1.4k across the 14 of their papers we have counts for
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cond-mat.mtrl-sci2006
The energetics of water on oxide surfaces by quantum Monte Carlo
D. Alfe`, M. J. Gillan
Density functional theory (DFT) is widely used in surface science, but gives poor accuracy for oxide surface processes, while high-level quantum chemistry methods are hard to apply…
cond-mat.mtrl-sci2005★ 76 cited
The Schottky defect formation energy in MgO calculated by diffusion Monte Carlo
D. Alfè, M. J. Gillan
The energetics of point defects in oxide materials plays a major role in determining their high-temperature properties, but experimental measurements are difficult, and calculation…
cond-mat.mtrl-sci2002★ 49 cited
Electron correlation and the phase diagram of Si
D. Alfè, M. J. Gillan
Previous first-principles calculations of the melting properties of Si, based on the local-density approximation (LDA) for electronic exchange-correlation energy, under-predict the…