The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Nonlinear ionic pseudopotentials in spin-density-functional calculations
Abstract
A new method for generating and using first-principles pseudopotentials is developed to treat explicitly the nonlinear exchange and correlation interaction between the core and the valence charge densities. Compared to existing potentials, the new scheme leads to significant improvement in the transferability of the potential. In particular, the spin-polarized configurations are well described with a single potential. The need for separate spin-up and spin-down ionic pesudopotentials is, thus, eliminated. The method can easily be implemented with minimal increase in computational effort. Results for both atoms and solids are demonstrated.
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Citations
Cites
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
Cited by
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
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
Hammer, B., Hansen, L. B., & Nørskov, J. K. (1999) · Physical Review B · doi:10.1103/physrevb.59.7413 · Cited by 8,270
Gonze, X., & Lee, C. (1997) · Physical Review B · doi:10.1103/physrevb.55.10355 · Cited by 3,412
Pseudopotentials that work: From H to Pu
Bachelet, G. B., Hamann, D. R., & Schlüter, M. (1982) · Physical Review B · doi:10.1103/physrevb.26.4199 · Cited by 3,385
Metadata
- Authors
- Louie, S. G., Froyen, S., & Cohen, M. L.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1982-08-15
- Volume
- 26
- Issue
- 4
- Pages
- 1738-1742
- ISSN
- 0163-1829 (ISSN-L)
- OpenAlex
- W2030582590
- Cited by
- 2,247
- References
- 1
- FWCI
- 6.11
- Type
- journal article
- Language
- en
- Open access
- closed
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- Louie, S. G., Froyen, S., & Cohen, M. L. (1982). Nonlinear ionic pseudopotentials in spin-density-functional calculations. Physical Review B. https://doi.org/10.1103/physrevb.26.1738
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