The Library
Dataset to support : FHI-aims benchmark for BEEF-vdW, vdW-DF2 and mBEEFvdW
Tools
Janke, Svenja M., Maurer, Reinhard J. and Logsdail, Andrew J. (2023) Dataset to support : FHI-aims benchmark for BEEF-vdW, vdW-DF2 and mBEEFvdW. [Dataset]
|
PDF
Beef_benchmark.pdf - Supplemental Material - Requires a PDF viewer. Download (167Kb) | Preview |
Abstract
We have performed a benchmark of the BEEF-vdW, mBEEF-vdW and vdW-DF2 implementations in the all-electron electronic structure code in FHIaims against the S22 benchmark set.
Item Type: | Dataset | ||||
---|---|---|---|---|---|
Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry > Computational and Theoretical Chemistry Centre | ||||
Type of Data: | density functional theory functionals ; electron electronic structure code | ||||
Publisher: | University of Warwick, Department of Chemistry ; NOMAD database | ||||
Official Date: | 25 September 2023 | ||||
Dates: |
|
||||
Collection date: |
|
||||
Status: | Not Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Open Access (Creative Commons) | ||||
Description: | Description of results of benchmark performed for the density functional theory functionals BEEF-vdW, vdW-DF2 and mBEEF-vdW in the all electron electronic structure code FHIaims. |
||||
Related URLs: |
Request changes or add full text files to a record
Repository staff actions (login required)
View Item |