The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Generalized separable potentials for electronic-structure calculations
Abstract
A general formalism is developed for the construction of separable potentials, either from a given pseudopotential or directly from the solutions of an atomic all-electron calculation. Such potentials are vital for the recently developed Car-Parrinello method. A subset of separable potentials, proposed by Kleinman and Bylander, has been used often with great success. However, for some atoms the previously used potentials do not reproduce the scattering properties over a sufficiently wide energy range. It is shown that the Kleinman-Bylander form represents the first term of a complete series. When additional terms are kept, the method yields highly accurate results.
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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
Projector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
Self-citationThe SIESTA method for ab initio order-N materials simulation
Soler, J. M., Artacho, E., Gale, J. D., García, A., Junquera, J., Ordejón, P., & Sánchez-Portal, D. (2002) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/14/11/302 · Cited by 12,218
Optimized norm-conserving Vanderbilt pseudopotentials
Hamann, D. R. (2013) · Physical Review B · doi:10.1103/physrevb.88.085117 · Cited by 3,379
Efficient projector expansion for the ab initio LCAO method
Ozaki, T., & Kino, H. (2005) · Physical Review B · doi:10.1103/physrevb.72.045121 · Cited by 537
Holzwarth, N. A. W., Tackett, A. R., & Matthews, G. E. (2001) · Computer Physics Communications · doi:10.1016/s0010-4655(00)00244-7 · Cited by 462
Metadata
- Authors
- Blöchl, P. E.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1990-03-15
- Volume
- 41
- Issue
- 8
- Pages
- 5414-5416
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2057056131
- Cited by
- 312
- References
- 1
- FWCI
- 2.87
- Type
- journal article
- Language
- en
- Open access
- closed
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- Blöchl, P. E. (1990). Generalized separable potentials for electronic-structure calculations. Physical Review B. https://doi.org/10.1103/physrevb.41.5414
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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