145 citations · 607 across the 13 of their papers we have counts for
13 papers
First-principles energetics of water: a many-body analysis
M. J. Gillan, D. Alfè, A. P. Bartók +1
Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for solid, liquid and cluster forms of water. We…
Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters
M. J. Gillan, F. R. Manby, M. D. Towler +1
We present a detailed study of the energetics of water clusters (HO) with , comparing diffusion Monte Carlo (DMC) and approximate density functional theory (DFT) w…
The kinetics of homogeneous melting beyond the limit of superheating
D. Alfè, C. Cazorla, M. J. Gillan
Molecular dynamics simulation is used to study the time-scales involved in the homogeneous melting of a superheated crystal. The interaction model used is an embedded-atom model fo…
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…
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…
Melting properties of a simple tight-binding model of transition metals: I.The region of half-filled d-band
C. Cazorla, D. Alfè, M. J. Gillan
We present calculations of the free energy, and hence the melting properties, of a simple tight-binding model for transition metals in the region of d-band filling near the middle…