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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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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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