The DOI matches its Crossref record; 12 of the 12 references it cites were found in a registry or an index.
Variationally optimized atomic orbitals for large-scale electronic structures
Abstract
A simple and practical method for variationally optimizing numerical atomic orbitals used in density functional calculations is presented based on the force theorem. The derived equation provides the same procedure for the optimization of atomic orbitals as that for the geometry optimization. The optimized orbitals well reproduce convergent results calculated by a larger number of unoptimized orbitals. In addition, we demonstrate that the optimized orbitals significantly reduce the computational effort in the geometry optimization, while keeping a high degree of accuracy.
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Cites
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Efficient Linear Scaling Algorithm for Tight-Binding Molecular Dynamics
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Large scale electronic structure calculations
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Cited by
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
Smidstrup, S., Markussen, T., Vancraeyveld, P., Wellendorff, J., Schneider, J., Gunst, T., Verstichel, B., Stradi, D., Khomyakov, P. A., Vej-Hansen, U. G., et al. (2020) · Journal of Physics: Condensed Matter · doi:10.1088/1361-648x/ab4007 · Cited by 1,920
Reproducibility in density functional theory calculations of solids
Lejaeghere, K., Bihlmayer, G., Björkman, T., Blaha, P., Blügel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., et al. (2016) · Science · doi:10.1126/science.aad3000 · Cited by 1,649
Self-citationA Weyl Fermion semimetal with surface Fermi arcs in the transition metal monopnictide TaAs class
Huang, S.-M., Xu, S.-Y., Belopolski, I., Lee, C.-C., Chang, G., Wang, B., Alidoust, N., Bian, G., Neupane, M., Zhang, C., et al. (2015) · Nature Communications · doi:10.1038/ncomms8373 · Cited by 1,576
Topological nodal-line fermions in spin-orbit metal PbTaSe2
Bian, G., Chang, T.-R., Sankar, R., Xu, S.-Y., Zheng, H., Neupert, T., Chiu, C.-K., Huang, S.-M., Chang, G., Belopolski, I., et al. (2016) · Nature Communications · doi:10.1038/ncomms10556 · Cited by 857
Orbital-Angular-Momentum Based Origin of Rashba-Type Surface Band Splitting
Park, S. R., Kim, C. H., Yu, J., Han, J. H., & Kim, C. (2011) · Physical Review Letters · doi:10.1103/physrevlett.107.156803 · Cited by 260
Metadata
- Authors
- Ozaki, T.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2003-04-15
- Volume
- 67
- Issue
- 15
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2078571947
- Cited by
- 1,375
- References
- 12
- FWCI
- 3.80
- Type
- journal article
- Language
- en
- Open access
- closed
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