180 citations · 521 across the 10 of their papers we have counts for
3 papers · 1 filter
Quantifying uncertainty in high-throughput density functional theory: a comparison of AFLOW, Materials Project, and OQMD
Vinay I. Hegde, Christopher K. H. Borg, Zachary del Rosario +7
A central challenge in high throughput density functional theory (HT-DFT) calculations is selecting a combination of input parameters and post-processing techniques that can be use…
The Shirley reduced basis: a reduced order model for plane-wave DFT
Maxwell Hutchinson, David Prendergast
The Shirley reduced basis (SRB) represents the periodic parts of Bloch functions as linear combi- nations of eigenvectors taken from a coarse sample of the Brillouin zone, orthogon…
VASP on a GPU: application to exact-exchange calculations of the stability of elemental boron
Maxwell Hutchinson, Michael Widom
General purpose graphical processing units (GPU's) offer high processing speeds for certain classes of highly parallelizable computations, such as matrix operations and Fourier tra…