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-state calculations are based on many-body perturbation theory (e.g., G0W0, self-consistent GW, BSE, DMFT) and are performed on top of a DFT calculation, which provides the starting point.
“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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Role of spin in the calculation of Hubbard U and Hund's J parameters from first principles
Linscott, E., Cole, D. J., Payne, M. C., & O’Regan, D. D. (2018) · Physical review. B./Physical review. B · doi:10.1103/physrevb.98.235157 · Cited by 78 · see citing works
Chemical trends and bonding mechanisms for isloated adsorbates on Al(111)
Bormet, J., Neugebauer, J., & Scheffler, M. (1994) · Physical review. B, Condensed matter · doi:10.1103/physrevb.49.17242 · Cited by 78 · see citing works
Self-citationAb initioinvestigation of phonon modes in the MgAl2O4spinel
Thibaudeau, P., & Gervais, F. (2002) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/14/13/312 · Cited by 76 · see citing works
Pan, W., Zhu, T., & Yang, W. (1997) · The Journal of Chemical Physics · doi:10.1063/1.474753 · Cited by 76 · see citing works
Massobrio, C., Pasquarello, A., & Car, R. (1998) · Physical Review Letters · doi:10.1103/physrevlett.80.2342 · Cited by 75 · see citing works
Izmaylov, A. F., & Scuseria, G. E. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2953701 · Cited by 74 · see citing works
Sjakste, J., Vast, N., & Tyuterev, V. G. (2007) · Physical Review Letters · doi:10.1103/physrevlett.99.236405 · Cited by 73 · see citing works
The structure and spectroscopy of monolayers of water on MgO: An ab initio study
Site, L. D., Alavi, A., & Lynden-Bell, R. M. (2000) · The Journal of Chemical Physics · doi:10.1063/1.1287276 · Cited by 72 · see citing works
Combined Computational and Experimental Investigation of SOx Adsorption on MgO
Schneider, W. F., Li, J., & Hass, K. C. (2001) · The Journal of Physical Chemistry B · doi:10.1021/jp010747r · Cited by 72 · see citing works
Hubbard correlations and charge transfer at the GaAs(110) surface with alkali adsorbates
Pankratov, O., & Scheffler, M. (1993) · Physical Review Letters · doi:10.1103/physrevlett.70.351 · Cited by 72 · see citing works
Self-citationClassical polarizable force fields parametrized from ab initio calculations
Tabacchi, G., Mundy, C. J., Hutter, J., & Parrinello, M. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1487822 · Cited by 71 · see citing works
Sabisch, M., Krüger, P., & Pollmann, J. (1995) · Physical review. B, Condensed matter · doi:10.1103/physrevb.51.13367 · Cited by 71 · see citing works
Modification of the DIIS method for diagonalizing large matrices
Kim, H., Yu, B. D., & Ihm, J. (1994) · Journal of Physics A Mathematical and General · doi:10.1088/0305-4470/27/4/015 · Cited by 70 · see citing works
Ga-adatom-induced As rearrangement during GaAs epitaxial growth: Self-surfactant effect
Shiraishi, K., & Ito, T. (1998) · Physical review. B, Condensed matter · doi:10.1103/physrevb.57.6301 · Cited by 70 · see citing works
- 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 › Engineering › Mechanical Engineering › Thermodynamic and Structural Properties of Metals and Alloys
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Surface and Thin Film Phenomena
- Keywords
- ab initio pseudopotentials, spectral analysis, electronic structure calculations, total energy calculations
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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.
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