Numerical atomic orbitals for linear-scaling calculations
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- 28 November 2001
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 64 (23) , 235111
- https://doi.org/10.1103/physrevb.64.235111
Abstract
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.Keywords
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