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Cited by 85,307Advanced Chemical Physics StudiesThermodynamic and Structural Properties of Metals and AlloysMachine Learning in Materials Science

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

Kresse, G., Joubert, D.·1999·Physical Review B
DOI 10.1103/physrevb.59.1758
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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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Crossref · 10.1103/physrevb.59.1758

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Research works printed but not linked: 7

  1. G. Kresse, 1994, J. Phys.: Condens. Matter, 6, 8245
  2. N. A. W. Holzwarth, 1998, Phys. Rev. B, 57, 11
  3. P. Pulay, 1977, Modern Theoretical Chemistry
  4. X. Gonze, 1990, Phys. Rev. B, 41, 12
  5. A. Khein, 1995, Phys. Rev. B, 16
  6. P. Raybaud, 1997, J. Phys.: Condens. Matter, 9, 11
  7. P. Raybaud, 1997, J. Phys.: Condens. Matter, 9, 11

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Metadata

Authors
Kresse, G., & Joubert, D.
Affiliations
  • University of Vienna (AT)
  • TU Wien (AT)
ORCID
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
DOI
10.1103/physrevb.59.1758
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
Licence
link.aps.org/licenses/aps-default-license (vor)
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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