Contracting truncated spherical waves into NAOs via kinetic trace minimization produces systematically improvable basis sets with good accuracy and transferability for DFT properties in molecules and bulk systems.
Kittel,Introduction to Solid State Physics, 8th ed
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Systematically Improvable Numerical Atomic Orbital Basis Using Contracted Truncated Spherical Waves
Contracting truncated spherical waves into NAOs via kinetic trace minimization produces systematically improvable basis sets with good accuracy and transferability for DFT properties in molecules and bulk systems.