183 citations · 1.5k across the 25 of their papers we have counts for
25 papers
Variational and Diffusion Quantum Monte Carlo Calculations with the CASINO Code
R. J. Needs, M. D. Towler, N. D. Drummond +2
We present an overview of the variational and diffusion quantum Monte Carlo methods as implemented in the CASINO program. We particularly focus on developments made in the last dec…
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…