Element orbitals for Kohn-Sham density functional theory

Details Element orbitals for Kohn-Sham density functional theory Element orbitals for Kohn-Sham density functional theory

2012-01-27

arxiv.org/abs/1201.5698v2

Physics

Computational Physics

Scientific paper

We present a method to discretize the Kohn-Sham Hamiltonian matrix 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 function achieves high accuracy for 3D densely packed systems. The procedure is applicable to insulating and metallic systems.

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