2019/04/25 by Kyle Bystrom, Bystrom, Kyle, Danny Broberg +7 · 1 citation
Engineering · Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Structural Analysis and Optimization #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1904.11572
arxiv created 2019/04/25 · openalex publication_date 2019/04/25 · arxiv updated 2019/04/29 · openalex created_date 2019/05/03 · openalex updated_date 2026/07/28
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. Here we present a high-performance Python package called pawpyseed, which can read PAW DFT wave functions and calculate the overlap between wavefunctions from different structures. Using pawpyseed, we implement a new band shifting correction derived from first order perturbation theory. We benchmark this method by calculating the transition levels of several point defects in silicon and comparing to experimental and hybrid functional results. The new band shifting method can shift single-particle energies to improve transition level predictions and can be automated and parallelized using pawpyseed, suggesting it could be a useful method for high-throughput point defect calculations.