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arXiv · 1201.5698

Element orbitals for Kohn-Sham density functional theory

Lin Lin·Lexing Ying
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Abstract

We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as planewaves. Each basis function is localized around an element, which is a small part of the global domain containing multiple atoms. We demonstrate that the resulting basis set achieves meV accuracy for 3D densely packed systems with a small number of basis functions per atom. The procedure is applicable to insulating and metallic systems.

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Lin Lin, Lexing Ying. 2012-01-27. Element orbitals for Kohn-Sham density functional theory. https://doi.org/10.1103/physrevb.85.235144

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