407 citations · 2.3k across the 23 of their papers we have counts for
10 papers · 1 filter
Benchmarking the performance of Density Functional Theory and Point Charge Force Fields in their Description of sI Methane Hydrate against Diffusion Monte Carlo
Stephen J. Cox, Michael D. Towler, Dario Alfè +1
High quality reference data from diffusion Monte Carlo calculations are presented for bulk sI methane hydrate, a complex crystal exhibiting both hydrogen-bond and dispersion domina…
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…
Continuum variational and diffusion quantum Monte Carlo calculations
R. J. Needs, M. D. Towler, N. D. Drummond +1
This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wave function…
Fundamental high pressure calibration from all-electron quantum Monte Carlo calculations
K. P. Esler, R. E. Cohen, B. Militzer +3
We develop an all-electron quantum Monte Carlo (QMC) method for solids that does not rely on pseudopotentials, and use it to construct a primary ultra-high pressure calibration bas…
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…
Unrestricted Hartree-Fock theory of Wigner crystals
J. R. Trail, M. D. Towler, R. J. Needs
We demonstrate that unrestricted Hartree-Fock theory applied to electrons in a uniform potential has stable Wigner crystal solutions for in two dimensions and $r_s…
Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules
Norbert Nemec, Michael D. Towler, R. J. Needs
We study the efficiency, precision and accuracy of all-electron variational and diffusion quantum Monte Carlo calculations using Slater basis sets. Starting from wave functions gen…
All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe
A. Ma, N. D. Drummond, M. D. Towler +1
We report all-electron variational and diffusion quantum Monte Carlo (VMC and DMC) calculations for the noble gas atoms He, Ne, Ar, Kr, and Xe. The calculations were performed usin…
Quantum Monte Carlo study of the Ne atom and the Ne+ ion
N. D. Drummond, P. Lopez Rios, A. Ma +4
We report all-electron and pseudopotential calculations of the ground-stateenergies of the neutral Ne atom and the Ne+ ion using the variational and diffusion quantum Monte Carlo (…
Diamond and -tin structures of Si studied with quantum Monte Carlo calculations
D. Alfè, M. J. Gillan, M. D. Towler +1
We have used diffusion quantum Monte Carlo (DMC) calculations to study the pressure-induced phase transition from the diamond to -tin structure in silicon. The calculations empl…