Journal article
Combining embedded mean-field theory with linear-scaling density-functional theory
- Abstract:
- We demonstrate the capability of embedded mean-field theory (EMFT) within the linear-scaling density-functional-theory code ONETEP, which enables DFT-in-DFT quantum embedding calculations on systems containing thousands of atoms at a fraction of the cost of a full calculation. We perform simulations on a wide range of systems from molecules to complex nanostructures to demonstrate the performance of our implementation with respect to accuracy and efficiency. This work paves the way for the application of this class of quantum embedding method to large-scale systems that are beyond the reach of existing implementations.
- Publication status:
- Published
- Peer review status:
- Peer reviewed
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- Files:
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(Preview, Accepted manuscript, 3.1MB, Terms of use)
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- Publisher copy:
- 10.1021/acs.jctc.9b00956
Authors
- Publisher:
- American Chemical Society
- Journal:
- Journal of Chemical Theory and Computation More from this journal
- Volume:
- 16
- Issue:
- 1
- Pages:
- 354-365
- Publication date:
- 2019-11-25
- Acceptance date:
- 2019-11-25
- DOI:
- EISSN:
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1549-9626
- ISSN:
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1549-9618
- Language:
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English
- Keywords:
- Pubs id:
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1094662
- Local pid:
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pubs:1094662
- Deposit date:
-
2020-03-18
Terms of use
- Copyright holder:
- American Chemical Society
- Copyright date:
- 2020
- Rights statement:
- © 2019 American Chemical Society
- Notes:
- This is the accepted manuscript version of the article. The final version is available online from the American Chemical Society at: https://doi.org/10.1021/acs.jctc.9b00956
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