Phys. Rev. B 66, 205101 (2002) [4 pages]Systematic generation of finite-range atomic basis sets for linear-scaling calculationsReceived 12 July 2002; published 7 November 2002 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 ζ basis sets. The scheme is shown to be comparable in quality to other widely used schemes albeit offering better performance for linear-scaling computations. © 2002 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.66.205101
DOI:
10.1103/PhysRevB.66.205101
PACS:
71.15.Mb, 71.15.Nc
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