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• W2080588299 abstract "We propose a method for constructing small atomic basis sets that optimally mimic the Kohn-Sham wave functions of an underlying plane-wave calculation. The key quantity of the optimization procedure is the spillage: the relative amount of the occupied Hilbert-space norm lost in the projection onto the atomic basis. To ensure full flexibility in the radial shape, we represent the basis functions by radial momentum-space spline functions. With our approach we reach spillages in the order of 10${}^{ensuremath{-}4}$ when using minimal basis sets. Band structure calculations on top of a self-consistent linear-combination-of-atomic-orbitals (LCAO) run reproduce the occupied part of the band structure within a few tens meV. However, minimal basis sets are not flexible enough for obtaining material properties such as the lattice constant and the bulk modulus but require basis sets with $f$ orbitals. Basis sets generated for Si, GaN, Al, and NaCl reach a spillage of $ensuremath{sim}$${10}^{ensuremath{-}5}$ and reproduce lattice constants and bulk moduli within 0.03% and 5%, respectively." @default.
• W2080588299 created "2016-06-24" @default.
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• W2080588299 date "2011-08-18" @default.
• W2080588299 modified "2023-10-04" @default.
• W2080588299 title "Construction and performance of fully numerical optimum atomic basis sets" @default.
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• W2080588299 doi "https://doi.org/10.1103/physrevb.84.085101" @default.
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