Cited by 92,732Advanced Chemical Physics StudiesPhysics of Superconductivity and MagnetismThermodynamic and Structural Properties of Metals and Alloys

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Projector augmented-wave method

Blöchl, P. E.·1994·Physical Review B

DOI 10.1103/physrevb.50.17953

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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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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
DOI: 10.1103/physrevb.50.17953
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
Licence: link.aps.org/licenses/aps-default-license (vor)
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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