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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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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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