183 citations · 1.5k across the 25 of their papers we have counts for
17 papers · 1 filter
Shape and Energy Consistent Pseudopotentials for Correlated Electron systems
John R. Trail, Richard J. Needs
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms o…
Energetics of H clusters from density functional and coupled cluster theories
J. R. Trail, P. López Ríos, R. J. Needs
We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of so…
Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO polymorphs
John Trail, Bartomeu Monserrat, Pablo López Ríos +2
The relative energies of the low-pressure rutile, anatase, and brookite polymorphs and the high-pressure columbite polymorph of TiO have been calculated as a function of temper…
Trail-Needs pseudopotentials in quantum Monte Carlo calculations with plane-wave/blip basis sets
N. D. Drummond, J. R. Trail, R. J. Needs
We report a systematic analysis of the performance of a widely used set of Dirac-Fock pseudopotentials for quantum Monte Carlo (QMC) calculations. We study each atom in the periodi…
Correlated Electron Pseudopotentials for 3d-Transition Metals
John Trail, Richard Needs
A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPP…
Pseudopotentials for correlated electron systems
J. R. Trail, R. J. Needs
A scheme is developed for creating pseudopotentials for use in correlated-electron calculations. Pseudopotentials for the light elements H, Li, Be, B, C, N, O, and F, are reported,…