The DOI matches its Crossref record; 44 of the 44 references it cites were found in a registry or an index.
From ultrasoft pseudopotentials to the projector augmented-wave method
Abstract
The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Bl\"ochl's projector augmented wave (PAW) method is derived. It is shown that the total energy functional for US pseudopotentials can be obtained by linearization of two terms in a slightly modified PAW total energy functional. The Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional. A simple way to implement the PAW method in existing plane-wave codes supporting US pseudopotentials is pointed out. In addition, critical tests are presented to compare the accuracy and efficiency of the PAW and the US pseudopotential method with relaxed core all electron methods. These tests include small molecules $({\mathrm{H}}_{2}{,\mathrm{}\mathrm{H}}_{2}{\mathrm{O},\mathrm{}\mathrm{Li}}_{2}{,\mathrm{}\mathrm{N}}_{2}{,\mathrm{}\mathrm{F}}_{2}{,\mathrm{}\mathrm{BF}}_{3}{,\mathrm{}\mathrm{SiF}}_{4})$ and several bulk systems (diamond, Si, V, Li, Ca, ${\mathrm{CaF}}_{2},$ Fe, Co, Ni). Particular attention is paid to the bulk properties and magnetic energies of Fe, Co, and Ni.
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Cites
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
Self-citationProjector augmented-wave method
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Self-citationSelf-Consistent Equations Including Exchange and Correlation Effects
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Flagged first, then by citations
Research works printed but not linked: 7
- G. Kresse, 1994, J. Phys.: Condens. Matter, 6, 8245
- N. A. W. Holzwarth, 1998, Phys. Rev. B, 57, 11
- P. Pulay, 1977, Modern Theoretical Chemistry
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Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G., Cococcioni, M., Dabo, I., et al. (2009) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/21/39/395502 · Cited by 29,793
First-principles simulation: ideas, illustrations and the CASTEP code
Segall, M., Lindan, P. J. D., Probert, M. I. J., Pickard, C. J., Hasnip, P. J., Clark, S. J., & Payne, M. C. (2002) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/14/11/301 · Cited by 11,895
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A fast and robust algorithm for Bader decomposition of charge density
Henkelman, G., Arnaldsson, A., & Jónsson, H. (2006) · Computational Materials Science · doi:10.1016/j.commatsci.2005.04.010 · Cited by 10,723
Proteşescu, L., Yakunin, S., Bodnarchuk, M. I., Krieg, F., Caputo, R., Hendon, C. H., Yang, R., Walsh, A., & Kovalenko, M. V. (2015) · Nano Letters · doi:10.1021/nl5048779 · Cited by 9,243
Metadata
- Authors
- Kresse, G., & Joubert, D.
- Affiliations
- University of Vienna (AT)
- TU Wien (AT)
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1999-01-15
- Volume
- 59
- Issue
- 3
- Pages
- 1758-1775
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W1979544533
- Semantic Scholar
- 7b7ed4669c5f451fe8b33d14f953c2934232e369
- Cited by
- 85,307
- References
- 44
- Citations by year
- 2026: 7066 · 2025: 8611 · 2024: 7947 · 2023: 6865 · 2022: 6610 · 2021: 6234 · 2020: 5654 · 2019: 5098 · 2018: 4598 · 2017: 4073 · 2016: 3670 · 2015: 3230 · 2014: 2791 · 2013: 2394 · 2012: 2165
- FWCI
- 33.43
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Physical review. B, Condensed matter (publishedVersion)
- 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 › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Keywords
- ultrasoft pseudopotentials, projector augmented wave method, total energy functional, Hamiltonian, magnetic energy, transition metals, bulk properties
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