The DOI matches its Crossref record.
Orbital formulation for electronic-structure calculations with linear system-size scaling
Abstract
A novel energy functional for total-energy and molecular-dynamics calculations is introduced, and proven to have the Kohn-Sham ground-state energy as its absolute minimum. The use of this functional within a localized orbital formulation leads to an algorithm for electronic structure calculations whose computational work load grows linearly with the system size. The foundations and accuracy of the approach and the performances of the algorithm are first discussed analytically and then illustrated with several numerical examples.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cited by
Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0007045 · Cited by 4,468
Maximally localized Wannier functions: Theory and applications
Marzari, N., Mostofi, A. A., Yates, J. R., Souza, I., & Vanderbilt, D. (2012) · Reviews of Modern Physics · doi:10.1103/revmodphys.84.1419 · Cited by 3,283
Melting line of aluminum from simulations of coexisting phases
Morris, J. R., Wang, C. Z., Ho, K. M., & Chan, C. T. (1994) · Physical Review B · doi:10.1103/physrevb.49.3109 · Cited by 558
Environment-dependent tight-binding potential model
Tang, M. S., Wang, C. Z., Chan, C. T., & Ho, K. M. (1996) · Physical Review B · doi:10.1103/physrevb.53.979 · Cited by 259
Metadata
- Authors
- Mauri, F., Galli, G., & Car, R.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1993-04-15
- Volume
- 47
- Issue
- 15
- Pages
- 9973-9976
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2033429577
- Cited by
- 459
- References
- 0
- FWCI
- 17.43
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Orbital formulation for electronic-structure calculations with linear system-size scaling. https://app.cochat.ai/papers/10.1103/physrevb.47.9973
- The paper
- Mauri, F., Galli, G., & Car, R. (1993). Orbital formulation for electronic-structure calculations with linear system-size scaling. Physical Review B. https://doi.org/10.1103/physrevb.47.9973
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
