Reproducibility in density functional theory calculations of solids
- Submitting institution
-
Royal Holloway and Bedford New College
- Unit of assessment
- 9 - Physics
- Output identifier
- 30324754
- Type
- D - Journal article
- DOI
-
10.1126/science.aad3000
- Title of journal
- Science
- Article number
- aad3000
- First page
- -
- Volume
- 351
- Issue
- 6280
- ISSN
- 0036-8075
- Open access status
- Out of scope for open access requirements
- Month of publication
- March
- Year of publication
- 2016
- URL
-
-
- Supplementary information
-
-
- Request cross-referral to
- -
- Output has been delayed by COVID-19
- No
- COVID-19 affected output statement
- -
- Forensic science
- No
- Criminology
- No
- Interdisciplinary
- No
- Number of additional authors
-
68
- Research group(s)
-
-
- Citation count
- 582
- Proposed double-weighted
- No
- Reserve for an output with double weighting
- No
- Additional information
- -
- Author contribution statement
- Participated in the design of the study, as the lead scientist for the CASTEP developers group, performed and analyzed all of the CASTEP calculations reported. One of the small subgroup of the authors who wrote the paper, contributing to all sections of the paper (as the lead native English speaker). Made suggestion of emphasizing the concept of scientific reproducibility, which influenced both the text and the final title.
- Non-English
- No
- English abstract
- -