Phys. Rev. B 67, 155108 (2003) [5 pages]Variationally optimized atomic orbitals for large-scale electronic structuresReceived 3 February 2003; published 15 April 2003 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. © 2003 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.67.155108
DOI:
10.1103/PhysRevB.67.155108
PACS:
71.15.Ap, 71.15.Mb, 71.15.Nc
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