184 citations · 925 across the 13 of their papers we have counts for
13 papers
Ab initio based empirical potential applied to tungsten at high pressure
Robert C. Ehemann, Jeremy W. Nicklas, Hyoungki Park +1
Density-functional theory forces, stresses and energies comprise a database from which the optimal parameters of a spline-based empirical potential combining Stillinger-Weber and m…
Comparison of polynomial approximations to speed up planewave-based quantum Monte Carlo calculations
William D. Parker, C. J. Umrigar, Dario Alfè +2
The computational cost of quantum Monte Carlo (QMC) calculations of realistic periodic systems depends strongly on the method of storing and evaluating the many-particle wave funct…
Magnetic states and optical properties of single-layer carbon-doped hexagonal boron nitride
Hyoungki Park, Amita Wadehra, John W. Wilkins +1
We show that carbon-doped hexagonal boron nitride (h-BN) has extraordinary properties with many possible applications. We demonstrate that the substitution-induced impurity states,…
Band offsets of semiconductor heterostructures: a hybrid density functional study
Amita Wadehra, Jeremy W. Nicklas, John W. Wilkins
We demonstrate the accuracy of the hybrid functional HSE06 for computing band offsets of semiconductor alloy heterostructures. The highlight of this study is the computation of con…
Phase transformation in Si from semiconducting diamond to metallic beta-Sn phase in QMC and DFT under hydrostatic and anisotropic stress
R. G. Hennig, A. Wadehra, K. P. Driver +3
Silicon undergoes a phase transition from the semiconducting diamond phase to the metallic beta-Sn phase under pressure. We use quantum Monte Carlo calculations to predict the tran…
Accurate Ab-initio Predictions of III-V Direct-Indirect Band Gap Crossovers
Jeremy W. Nicklas, John W. Wilkins
We report the compositional dependence of the electronic band structure for a range of III-V alloys. Density functional theory with the PBE functional is insufficient to mimic the…