269 citations · 1.4k across the 14 of their papers we have counts for
14 papers
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…
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…
Linear-scaling quantum Monte Carlo with non-orthogonal localized orbitals
D. Alfe`, M. J. Gillan
We have reformulated the quantum Monte Carlo (QMC) technique so that a large part of the calculation scales linearly with the number of atoms. The reformulation is related to a rec…
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…
Structure and Dynamics of Liquid Iron under Earth's Core Conditions
D. Alfe`, G. Kresse, M. J. Gillan
First-principles molecular dynamics simulations based on density-functional theory and the projector augmented wave (PAW) technique have been used to study the structural and dynam…
Oxygen in the Earth's core: a first principles study
Dario Alfe`, G. David Price, Michael J. Gillan
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid soluti…