DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
- Submitting institution
-
University of Strathclyde
- Unit of assessment
- 9 - Physics
- Output identifier
- 100192188
- Type
- D - Journal article
- DOI
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10.1063/1.5143190
- Title of journal
- Journal of Chemical Physics
- Article number
- 124101
- First page
- -
- Volume
- 152
- Issue
- 12
- ISSN
- 0021-9606
- Open access status
- Compliant
- Month of publication
- March
- Year of publication
- 2020
- 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
-
38
- Research group(s)
-
-
- Citation count
- 49
- Proposed double-weighted
- No
- Reserve for an output with double weighting
- No
- Additional information
- -
- Author contribution statement
- This paper contains both new methodology and new illustrative examples of the application of this multi-author software for condensed matter physics, materials science and quantum chemistry. Both BH and the corresponding (second) author, BA, are the majority contributors to this work, both in terms of the physical capabilities of the described method and lines of computer code for the tool described in this paper. BH wrote ~30% of the paper text. Most of the other (alphabetically ordered) authors contributed specific features and paper sub-sections describing these extensions, or obtained funding and advised these contributions.
- Non-English
- No
- English abstract
- -