7 papers · 1 filter
Total forces in the diffusion Monte Carlo method with nonlocal pseudopotentials
A. Badinski, R. J. Needs
We report exact expressions for atomic forces in the diffusion Monte Carlo (DMC) method when using nonlocal pseudopotentials. We present approximate schemes for estimating these ex…
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…
Electron Emission from Diamondoids: A Diffusion Quantum Monte Carlo Study
N. D. Drummond, A. J. Williamson, R. J. Needs +1
We present density-functional theory (DFT) and quantum Monte Carlo (QMC) calculations designed to resolve experimental and theoretical controversies over the optical properties of…
van der Waals Interactions Between Thin Metallic Wires and Layers
N. D. Drummond, R. J. Needs
Quantum Monte Carlo (QMC) methods have been used to obtain accurate binding-energy data for pairs of parallel thin metallic wires and layers modeled by 1D and 2D homogeneous electr…
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 (…
Quantum Monte Carlo, Density Functional Theory, and Pair Potential Studies of Solid Neon
N. D. Drummond, R. J. Needs
We report quantum Monte Carlo (QMC), plane-wave density-functional theory (DFT), and interatomic pair-potential calculations of the zero-temperature equation of state (EOS) of soli…