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cond-mat.mtrl-sci2021★ 32 cited
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…
cond-mat.mtrl-sci2021★ 11 cited
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…