Data · dataset · 2026
DFT+U+V is equivalent to DFT+U with density-dependent hybridized projectors
Listed in Materials Cloud Archive
This archive contains the data supporting the manuscript of the same title.
Description
The calculations are for bulk antiferromagnetic (type-II) NiO in a four-atom rhombohedral cell, and comprise the Wannierization of the Kohn-Sham manifold, the linear-response calculation of the on-site (U) and inter-site (V) Hubbard parameters, DFT+U+V calculations, and the construction of the block-diagonalizing and hybridized projectors discussed in the manuscript.
Links
Where it is published
- Materials Cloud Archive record archive.materialscloud.org/records/47fwf-mqp45 ↗
landing page · from archive materialscloud org
- DOI doi.org/10.24435/materialscloud:qd-6k ↗
DOI / persistent id · from archive materialscloud org
Catalogue records · 1
- InvenioRDM API archive.materialscloud.org/api/records/47fwf-mqp45 ↗
metadata API · from archive materialscloud org
Topics
- Stated by source
- DFT+U · DFT+U+V · electronic structure · Hubbard-corrected density-functional theory · MARVEL/P4
- Inferred from text
- Condensed matter modelling and density functional theory 76% · Density functional theory 65%
Provenance · 1 source records, 13 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Materials Cloud Archive | 47fwf-mqp45 | 2 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[field].anzsrc:field:510403 | enrichment · archive materialscloud org | taxonomy-embedding@1.1.0 | title+keywords+description (76%) |
| concepts[method].local:method:dft | enrichment · archive materialscloud org | keyword-concept-rules@1.0.0 | title+description (65%) |
| concepts[topic].invenio_subject:archive_materialscloud_org:dft-u | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:dft-u-v | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:electronic-structure | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:hubbard-corrected-density-functional-theory | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:marvel-p4 | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| description | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | /metadata/description |
| license | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| publication_date | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| title | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | /metadata/title |
| updated_date | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 |