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Efficient pseudopotentials for plane-wave calculations
Abstract
We present a simple procedure to generate first-principles norm-conserving pseudopotentials, which are designed to be smooth and therefore save computational resources when used with a plane-wave basis. We found that these pseudopotentials are extremely efficient for the cases where the plane-wave expansion has a slow convergence, in particular, for systems containing first-row elements, transition metals, and rare-earth elements. The wide applicability of the pseudopotentials are exemplified with plane-wave calculations for copper, zinc blende, diamond, \ensuremath{\alpha}-quartz, rutile, and cerium.
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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
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Cited by
Projector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Double-slit photoelectron interference in strong-field ionization of the neon dimer
Kunitski, M., Eicke, N., Huber, P., Köhler, J., Zeller, S., Voigtsberger, J., Schlott, N., Henrichs, K., Sann, H., Trinter, F., et al. (2019) · Nature Communications · doi:10.1038/s41467-018-07882-8 · Cited by 8,162
Optimized norm-conserving Vanderbilt pseudopotentials
Hamann, D. R. (2013) · Physical Review B · doi:10.1103/physrevb.88.085117 · Cited by 3,379
Pseudopotentials periodic table: From H to Pu
Dal Corso, A. (2014) · Computational Materials Science · doi:10.1016/j.commatsci.2014.07.043 · Cited by 2,016
Metadata
- Authors
- Troullier, N., & Martins, J. L.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1991-01-15
- Volume
- 43
- Issue
- 3
- Pages
- 1993-2006
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2045596260
- Cited by
- 16,148
- References
- 2
- FWCI
- 37.47
- Type
- journal article
- Language
- en
- Open access
- closed
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- Troullier, N., & Martins, J. L. (1991). Efficient pseudopotentials for plane-wave calculations. Physical Review B. https://doi.org/10.1103/physrevb.43.1993
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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