The DOI matches its Crossref record; 61 of the 61 references it cites were found in a registry or an index.
Projector augmented-wave method
Abstract
An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way. The method allows high-quality first-principles molecular-dynamics calculations to be performed using the original fictitious Lagrangian approach of Car and Parrinello. Like the LAPW method it can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function. The augmentation procedure is generalized in that partial-wave expansions are not determined by the value and the derivative of the envelope function at some muffin-tin radius, but rather by the overlap with localized projector functions. The pseudopotential approach based on generalized separable pseudopotentials can be regained by a simple approximation.
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“We consider up to eight (depending on the element) publicly available PSP libraries for the PBE functional [8] and test them with the PWscf and Phonon codes of the Quantum ESPRESSO (QE) distribution [9] in an automated fashion within the framework of the AiiDA [10] infrastructure for reproducible computational science.”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [8]
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“All the tested PSP libraries are based on the generalized gradient approximation (GGA) for the exchangecorrelation functional of Perdew, Burke and Ernzerhof (PBE) [8] and they include the three main pseudization approaches [12]: norm-conserving (NC) [13], ultrasoft (US) [14] and projector-augmented wave (PAW) [15].”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [8]
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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
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Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
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Efficient pseudopotentials for plane-wave calculations
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Cited by
Sorted by citations
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
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
Kresse, G., & Furthmüller, J. (1996) · Computational Materials Science · doi:10.1016/0927-0256(96)00008-0 · Cited by 76,871
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
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 phonon calculations in materials science
Togo, A., & Tanaka, I. (2015) · Scripta Materialia · doi:10.1016/j.scriptamat.2015.07.021 · Cited by 11,493
Metadata
- Authors
- Blöchl, P. E.
- Affiliations
- IBM Research - Zurich (CH)
- Corresponding author
- Blöchl, P. E.
- ORCID
- Blöchl, P. E.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1994-12-15
- Volume
- 50
- Issue
- 24
- Pages
- 17953-17979
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W1970127494
- Cited by
- 92,732
- References
- 61
- Citations by year
- 2026: 8082 · 2025: 9833 · 2024: 9000 · 2023: 7746 · 2022: 7610 · 2021: 6921 · 2020: 6171 · 2019: 5422 · 2018: 4818 · 2017: 4243 · 2016: 3849 · 2015: 3306 · 2014: 2969 · 2013: 2593 · 2012: 2172
- FWCI
- 13.94
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Physical review. B, Condensed matter (publishedVersion)
- PubMed (publishedVersion)
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Physics and Astronomy › Condensed Matter Physics › Physics of Superconductivity and Magnetism
- Physical Sciences › Materials Science › Metals and Alloys › Thermodynamic and Structural Properties of Metals and Alloys
- Keywords
- projector augmented wave method, electronic structure calculations, pseudopotentials, ab initio molecular dynamics, Car-Parrinello method, Lagrangian formulation, partial wave expansion, transition metals, first-row elements
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