Nonunique fraction of Fock exchange for defects in two-dimensional materials
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This dataset contains the input and output files for the defect calculations as described in the paper "Nonunique fraction of Fock exchange for defects in two-dimensional materials". ws2.tar.gz: PBE and PBE0, monolayer WS<sub>2</sub> ws2_bulk.tar.gz: PBE and PBE0, bulk WS<sub>2</sub> ws2_bgw.tar.gz: G<sub>0</sub>W<sub>0</sub>, monolayer WS<sub>2</sub>
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Zenodo创建时间：
2022-07-27
