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Numerical atomic orbitals for linear-scaling calculations
Open accessAbstract
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as needed for linear-scaling calculations, several schemes have been tried. The best performance is obtained for the basis sets generated according to a new scheme presented here, a flexibilization of previous proposals. Strict localization is maintained while ensuring the continuity of the basis-function derivative at the cutoff radius. The basis sets are tested versus converged plane-wave calculations on a significant variety of systems, including covalent, ionic, and metallic. Satisfactory convergence is obtained for reasonably small basis sizes, with a clear improvement over previous schemes. The transferability of the obtained basis sets is tested in several cases and it is found to be satisfactory as well.
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Cites
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Cited by
Variationally optimized atomic orbitals for large-scale electronic structures
Ozaki, T. (2003) · Physical Review B · doi:10.1103/physrevb.67.155108 · Cited by 1,375
Boukhvalov, D. W., & Katsnelson, M. I. (2008) · Journal of the American Chemical Society · doi:10.1021/ja8021686 · Cited by 786
Electronic band structure of isolated and bundled carbon nanotubes
Reich, S., Thomsen, C., & Ordejón, P. (2002) · Physical Review B · doi:10.1103/physrevb.65.155411 · Cited by 379
Quantum Monte Carlo and Related Approaches
Austin, B. M., Zubarev, D. Y., & Lester, W. A. (2012) · Chemical Reviews · doi:10.1021/cr2001564 · Cited by 316
Systematic generation of finite-range atomic basis sets for linear-scaling calculations
Anglada, E., M. Soler, J., Junquera, J., & Artacho, E. (2002) · Physical Review B · doi:10.1103/physrevb.66.205101 · Cited by 290
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Metadata
- Authors
- Junquera, J., Paz, Ó., Sánchez-Portal, D., & Artacho, E.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2001-11-28
- Volume
- 64
- Issue
- 23
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2017128337
- Cited by
- 1,147
- References
- 3
- FWCI
- 14.14
- Type
- journal article
- Language
- en
- Open access
- green
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- Junquera, J., Paz, Ó., Sánchez-Portal, D., & Artacho, E. (2001). Numerical atomic orbitals for linear-scaling calculations. Physical Review B. https://doi.org/10.1103/physrevb.64.235111
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