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Analysis of separable potentials
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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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Calzolari, A., Felice, R. D., Molinari, E., & Garbesi, A. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp036689m · Cited by 27
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
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