Optimized norm-conserving Vanderbilt pseudopotentials
Open accessAbstract
Fully nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible with a systematic approach to the optimization of convergence with the size of the plane-wave basis. A reformulation of the optimization is developed, including the ability to apply it to positive-energy atomic scattering states and to enforce greater continuity in the pseudopotential. The generalization of norm conservation to multiple projectors is reviewed and recast for the present purposes. Comparisons among the results of all-electron and one- and two-projector norm-conserving pseudopotential calculations of lattice constants and bulk moduli are made for a group of solids chosen to represent a variety of types of bonding and a sampling of the periodic table.
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“We employed norm-conserving, scalar-relativistic pseudopo-tentials 46 for Ca, C, O, H parameterized using the PBE 42 functional with 10 , 4 , 6 , and 1 valence electrons, respectively.”
- Authors
- Hamann, D. R.
- Affiliations
- Rutgers, The State University of New Jersey (US)
- Corresponding author
- Hamann, D. R.
- ORCID
- Hamann, D. R.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2013-08-19
- Volume
- 88
- Issue
- 8
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2030330123
- Cited by
- 3,379
- References
- 33
- Citations by year
- 2026: 475 · 2025: 600 · 2024: 519 · 2023: 383 · 2022: 360 · 2021: 320 · 2020: 319 · 2019: 185 · 2018: 117 · 2017: 66 · 2016: 22 · 2015: 8 · 2014: 3 · 2013: 1
- FWCI
- 5.83
- Type
- journal article
- Language
- en
- Open access
- green
- arxiv.org
- Locations
- Physical Review B (publishedVersion)
- arXiv (Cornell University) (submittedVersion)
- arXiv (Cornell University)
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Physical Sciences › Engineering › Mechanical Engineering › Thermodynamic and Structural Properties of Metals and Alloys
- Keywords
- norm-conserving pseudopotentials, multiple projectors, lattice parameters, bulk modulus, all-electron calculations, solid-state bonding
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