Low complexity method for large-scale self-consistent ab initio electronic-structure calculations without localization

Details Low complexity method for large-scale self-consistent ab initio electronic-structure calculations without localization Low complexity method for large-scale self-consistent ab initio electronic-structure calculations without localization

2006-11-29

arxiv.org/abs/physics/0611288v1

Physics

Computational Physics

Scientific paper

10.1103/PhysRevB.75.153203

A novel low complexity method to perform self-consistent electronic-structure calculations using the Kohn-Sham formalism of density functional theory is presented. Localization constraints are neither imposed nor required thereby allowing direct comparison with conventional cubically scaling algorithms. The method has, to date, the lowest complexity of any algorithm for an exact calculation. A simple one-dimensional model system is used to thoroughly test the numerical stability of the algorithm and results for a real physical system are also given.

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