Combining embedded mean-field theory with linear-scaling density-functional theory
- Submitting institution
-
University of Oxford
- Unit of assessment
- 12 - Engineering
- Output identifier
- 9578
- Type
- D - Journal article
- DOI
-
10.1021/acs.jctc.9b00956
- Title of journal
- Journal of Chemical Theory and Computation
- Article number
- -
- First page
- 354
- Volume
- 16
- Issue
- 1
- ISSN
- 1549-9618
- Open access status
- Compliant
- Month of publication
- November
- Year of publication
- 2019
- URL
-
-
- Supplementary information
-
https://pubs.acs.org/doi/suppl/10.1021/acs.jctc.9b00956/suppl_file/ct9b00956_si_002.pdf
- 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
-
3
- Research group(s)
-
-
- Proposed double-weighted
- No
- Reserve for an output with double weighting
- No
- Additional information
- This research brought together two important methods for applying atomistic electronic structure theory to large-scale systems - linear-scaling density functional theory and quantum embedding - extending both further than they were previously able. This has led to exciting new functionality in the ONETEP linear-scaling DFT code, which is widely used in academic and industrial groups worldwide, through its inclusion in BIOVIA Materials Studio. Groups working on these methods have shown interest in this work via Twitter, reaching more than 25,000 people.
- Author contribution statement
- -
- Non-English
- No
- English abstract
- -