The DOI matches its Crossref record; 14 of the 14 references it cites were found in a registry or an index.
Systematic generation of finite-range atomic basis sets for linear-scaling calculations
Open accessAbstract
Basis sets of atomic orbitals are very efficient for density functional calculations but lack a systematic variational convergence. We present a method to optimize numerical atomic orbitals variationally, using a single parameter to control their range. The efficiency of the basis generation scheme is tested and compared with other schemes for multiple $\ensuremath{\zeta}$ basis sets. The scheme is shown to be comparable in quality to other widely used schemes albeit offering better performance for linear-scaling computations.
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Cites
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The SIESTA method for ab initio order-N materials simulation
Soler, J. M., Artacho, E., Gale, J. D., García, A., Junquera, J., Ordejón, P., & Sánchez-Portal, D. (2002) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/14/11/302 · Cited by 12,218
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Density-functional method for very large systems with LCAO basis sets
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Cited by
Density, structure, and dynamics of water: The effect of van der Waals interactions
Wang, J., Román-Pérez, G., Soler, J. M., Artacho, E., & Fernández-Serra, M.-V. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3521268 · Cited by 275
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Metadata
- Authors
- Anglada, E., M. Soler, J., Junquera, J., & Artacho, E.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2002-11-07
- Volume
- 66
- Issue
- 20
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W1973344553
- Cited by
- 290
- References
- 14
- FWCI
- 7.39
- Type
- journal article
- Language
- en
- Open access
- green
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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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