55 citations · 157 across the 9 of their papers we have counts for
4 papers · 1 filter
Stochastic sampling of quadrature grids for the evaluation of vibrational expectation values
Pablo López Ríos, Bartomeu Monserrat, Richard J. Needs
The thermal lines method for the evaluation of vibrational expectation values of electronic observables [B. Monserrat, Phys. Rev. B 93, 014302 (2016)] was recently proposed as a ph…
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…
Quantum Monte Carlo for minerals at high pressure: Phase stability, equations of state, and elasticity of silica
K. P. Driver, R. E. Cohen, Zhigang Wu +5
Silica is an abundant component of the Earth whose crystalline polymorphs play key roles in its structure and dynamics. As the simplest silicates, understanding pure silica is a pr…