The DOI matches its Crossref record; 26 of the 26 references it cites were found in a registry or an index.
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.
Overview
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
Claims other papers make about this one
Each is checked against this paper’s own text: does it say what the citing paper says it does?
In the citing paper
“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]
Citations
Cites
Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Hohenberg, P., & Kohn, W. (1964) · Physical Review · doi:10.1103/physrev.136.b864 · Cited by 53,541
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
Vanderbilt, D. (1990) · Physical Review B · doi:10.1103/physrevb.41.7892 · Cited by 23,185
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Ground State of the Electron Gas by a Stochastic Method
Ceperley, D. M., & Alder, B. J. (1980) · Physical Review Letters · doi:10.1103/physrevlett.45.566 · Cited by 14,561
Unified Approach for Molecular Dynamics and Density-Functional Theory
Car, R., & Parrinello, M. (1985) · Physical Review Letters · doi:10.1103/physrevlett.55.2471 · Cited by 10,889
Efficacious Form for Model Pseudopotentials
Kleinman, L., & Bylander, D. M. (1982) · Physical Review Letters · doi:10.1103/physrevlett.48.1425 · Cited by 5,698
Norm-Conserving Pseudopotentials
Hamann, D. R., Schlüter, M., & Chiang, C. (1979) · Physical Review Letters · doi:10.1103/physrevlett.43.1494 · Cited by 4,511
Pseudopotentials that work: From H to Pu
Bachelet, G. B., Hamann, D. R., & Schluter, M. A. (1982) · Physical review. B, Condensed matter · doi:10.1103/physrevb.26.4199 · Cited by 3,417
Research works printed but not linked: 1
- B. L. Moisewitsch, 1977, Integral Equations
Cited by
Sorted by citations
From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
The SIESTA method for ab initio order- N materials simulation
Soler, J. M., Artacho, E., Gale, J. D., Garcı́a, A., Junquera, J., Ordejón, P., & Sánchez‐Portal, D. (2002) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/14/11/302 · Cited by 12,414
From molecules to solids with the DMol3 approach
Delley, B. (2000) · The Journal of Chemical Physics · doi:10.1063/1.1316015 · Cited by 10,998
Phonons and related crystal properties from density-functional perturbation theory
Baroni, S., de Gironcoli, S., Corso, A. D., & Giannozzi, P. (2001) · Reviews of Modern Physics · doi:10.1103/revmodphys.73.515 · Cited by 10,171
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 ›
Are you an author, or do you see a problem with this page? Request a review
