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Analysis of separable potentials
Open accessAbstract
Soft, fully separable ab initio pseudopotentials, introduced some years ago by Kleinman and Bylander [Phys. Rev. Lett. 48, 1425 (1982)], have proven to be very useful for large-scale electronic-structure and total-energy calculations. However, these pseudopotentials can induce unphysical results and destroy important chemical properties of the atom in the solid, if not constructed cautiously. We present here a detailed analysis of Kleinman-Bylander separable pseudopotentials. Two different techniques (a spectral investigation, and the logarithmic-derivative construction) allow a deeper understanding of their properties. It is shown how the above-mentioned problems can be avoided.
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“The majority of excited-states calculations are based on many-body perturbation theory (MBPT), e.g. G 0 W 0 and self-consistent GW [31-33], the Bethe-Salpeter equation (BSE) [34], or dynamical mean field theory (DMFT) [35], and are performed on-top of a DFT calculation, which provides the starting point for both self-consistent and one-shot approaches.”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [33]
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Metadata
- Authors
- Gonze, X., Stumpf, R., & Scheffler, M.
- Affiliations
- Max Planck Society (DE)
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1991-10-15
- Volume
- 44
- Issue
- 16
- Pages
- 8503-8513
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W1987639131
- Cited by
- 605
- References
- 26
- Citations by year
- 2026: 1 · 2025: 2 · 2024: 5 · 2023: 47 · 2022: 2 · 2021: 2 · 2020: 57 · 2019: 5 · 2018: 6 · 2017: 35 · 2016: 9 · 2015: 4 · 2014: 5 · 2013: 7 · 2012: 9
- FWCI
- 13.05
- Type
- journal article
- Language
- en
- Open access
- green
- hdl.handle.net
- Licence
- Locations
- Physical review. B, Condensed matter (publishedVersion)
- PubMed (publishedVersion)
- Digital Access to Libraries (Université catholique de Louvain (UCL), l'Université de Namur (UNamur) and the Université Saint-Louis (USL-B)) (submittedVersion, other-oa)
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Materials Science › Metals and Alloys › Thermodynamic and Structural Properties of Metals and Alloys
- Physical Sciences › Physics and Astronomy › Condensed Matter Physics › Surface and Thin Film Phenomena
- Keywords
- ab initio pseudopotentials, spectral analysis, electronic structure calculations, total energy calculations
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 ›
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