Pawpyseed: Perturbation-extrapolation band shifting corrections for point defect calculations

25 Apr 2019Kyle BystromDanny BrobergShyam DwaraknathKristin A. PerssonMark Asta

Significant progress has been made recently in the automation and standardization of ab initio point defect calculations. However, the task of developing, implementing, and benchmarking charge corrections for density functional theory (DFT) point defect calculations is still an open challenge... (read more)

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