Examination of high-throughput hybrid calculations using coarser reciprocal space meshes
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DOI: 10.1016/j.cap.2019.12.007
Abstract: Abstract High-throughput density functional theory calculations have been typically performed with reduced accuracy and notable error in the band gap. Here we suggest several approaches to calculate the optoelectronic properties by using coarser k-point meshes… read more here.
Keywords: throughput; using coarser; calculations using; examination high ... See more keywords