Published July 27, 2022 | Version v1
Dataset Open

Nonunique fraction of Fock exchange for defects in two-dimensional materials

Authors/Creators

  • 1. Université catholique de Louvain

Description

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".

  1. ws2.tar.gz: PBE and PBE0, monolayer WS2
  2. ws2_bulk.tar.gz: PBE and PBE0, bulk WS2
  3. ws2_bgw.tar.gz: G0W0, monolayer WS2

 

Files

Files (87.6 MB)

Name Size Download all
md5:76c26a82482e0c122966d693b9a610d0
65.0 MB Download
md5:74dc6129f7810630f2a3824676a31704
11.1 MB Download
md5:c70abe8d088931247fdcd60e47188f80
11.4 MB Download