Journal
PHYSICAL REVIEW B
Volume 93, Issue 15, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.93.155109
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Funding
- National Science Foundation [DMR-1352373]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1352373] Funding Source: National Science Foundation
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We present a method for rapidly generating efficient k-point grids for Brillouin zone integration by using a database of precalculated grids. Benchmark results on 102 randomly selected materials indicate that for well-converged calculations, the grids generated by our method have fewer than half as many irreducible k-points as Monkhorst-Pack grids generated using a more conventional method, significantly accelerating the calculation of properties of crystalline materials.
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