62 citations · 119 across the 5 of their papers we have counts for
5 papers
Effectiveness of smearing and tetrahedron methods: best practices in DFT codes
Jeremy J. Jorgensen, Gus L. W. Hart
Density functional theory (DFT) codes are commonly treated as a "black box" in high-throughput screening of materials, with users opting for the default values of the input paramet…
A general algorithm for calculating irreducible Brillouin zones
Jeremy J. Jorgensen, John E. Christensen, Tyler J. Jarvis +1
Calculations of properties of materials require performing numerical integrals over the Brillouin zone (BZ). Integration points in density functional theory codes are uniformly spr…
Generalized Regular k-point Grid Generation On The Fly
Wiley S. Morgan, John E. Christensen, Parker K. Hamilton +4
In the DFT community, it is common practice to use regular k-point grids (Monkhorst-Pack, MP) for Brillioun zone integration. Recently Wisesa et. al.\cite{wisesa2016efficient} and…
A robust algorithm for -point grid generation and symmetry reduction
Gus L. W. Hart, Jeremy J. Jorgensen, Wiley S. Morgan +1
We develop an algorithm for i) computing generalized regular -point grids, ii) reducing the grids to their symmetrically distinct points, and iii) mapping the reduced grid point…
Efficiency of Generalized Regular k-point Grids
Wiley S. Morgan, Jeremy J. Jorgensen, Bret C. Hess +1
Most DFT practitioners use regular grids (Monkhorst-Pack, MP) for integrations in the Brillioun zone. Although regular grids are the natural choice and easy to generate, more gener…