The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Ghost states for separable, norm-conserving, Iab initioP pseudopotentials
Abstract
Some years ago Kleinman and Bylander [Phys. Rev. Lett. 48, 1425 (1982)] proposed a fully nonlocal form of norm-conserving pseudopotentials. Its application reduces---if compared to other ab initio pseudopotentials---the computational effort to calculate potential matrix elements. However, if the procedure is not applied cautiously, it can destroy important chemical properties of the atoms. In this paper we identify the origin of this problem, and we give a theorem which tells if a ``ghost'' state occurs below the zero-node state of the atom. We also show how the difficulties can be avoided, i.e., how reliable, fully nonlocal, norm-conserving pseudopotentials can be obtained.
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
Cites
Norm-Conserving Pseudopotentials
Hamann, D. R., Schlüter, M., & Chiang, C. (1979) · Physical Review Letters · doi:10.1103/physrevlett.43.1494 · Cited by 4,511
Cited by
Efficient pseudopotentials for plane-wave calculations
Troullier, N., & Martins, J. L. (1991) · Physical Review B · doi:10.1103/physrevb.43.1993 · Cited by 16,148
Optimized norm-conserving Vanderbilt pseudopotentials
Hamann, D. R. (2013) · Physical Review B · doi:10.1103/physrevb.88.085117 · Cited by 3,379
Analysis of separable potentials
Gonze, X., Stumpf, R., & Scheffler, M. (1991) · Physical Review B · doi:10.1103/physrevb.44.8503 · Cited by 605
Self-citationHolzwarth, N. A. W., Tackett, A. R., & Matthews, G. E. (2001) · Computer Physics Communications · doi:10.1016/s0010-4655(00)00244-7 · Cited by 462
Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format
Jollet, F., Torrent, M., & Holzwarth, N. (2014) · Computer Physics Communications · doi:10.1016/j.cpc.2013.12.023 · Cited by 313
Metadata
- Authors
- Gonze, X., Käckell, P., & Scheffler, M.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1990-06-15
- Volume
- 41
- Issue
- 17
- Pages
- 12264-12267
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W1981862200
- Cited by
- 166
- References
- 1
- FWCI
- 7.96
- 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: Ghost states for separable, norm-conserving, Iab initioP pseudopotentials. https://app.cochat.ai/papers/10.1103/physrevb.41.12264
- The paper
- Gonze, X., Käckell, P., & Scheffler, M. (1990). Ghost states for separable, norm-conserving, Iab initioP pseudopotentials. Physical Review B. https://doi.org/10.1103/physrevb.41.12264
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.
