Data · dataset · 2024
Source code of DFT+DMFT
Listed in ScienceDB
This is a standalone open-source package mainly written by C++ for density functional theory plus dynamical mean field theory (DFT+DMFT) based on the framework of the linear combination of numerical atomic orbital (LCNAO).
Description
At present, the package supports the one-shot and charge self-consistent DFT+DMFT calculations by merging two LCNAO DFT codes - FHI-aims and ABACUS and three CT-HYB impurity solvers.
The benchmarks on prototypical 3d, 4f, and 5f strongly correlated systems have been validated in our package. Admittedly, this package is still under development, many issues need to be fixed. We would appreciate any questions and suggestions on the package.
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You can email us at any time (quxin@mail.ustc.edu.cn).
Links
Where it is published
- DOI doi.org/10.57760/sciencedb.j00113.00123 ↗
DOI / persistent id · from scidb cn
Catalogue records · 1
- OAI-PMH record scidb.cn/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=10.57760%2… ↗
metadata API · from scidb cn
Topics
- From keywords
- Earth & Environmental Science · Engineering · Humanities · Life Sciences · Social Science
- Inferred from text
- Density functional theory 75%
Provenance · 1 source records, 11 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ScienceDB | 10.57760/sciencedb.j00113.00123 | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:engineering | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:humanities | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:social-science | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[method].local:method:dft | enrichment · scidb cn | keyword-concept-rules@1.0.0 | title+description (75%) |
| description | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/description |
| license | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/rights |
| publication_date | source · scidb cn | connector:scidb_cn@1.0.0 | |
| title | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/title |