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

Rayson, MJ (2006) Low complexity method for large-scale self-consistent ab initio electronic-structure calculations without localization

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Abstract

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.

Item Type:	Article
Authors :	Name Email ORCID Rayson, MJ m.j.rayson@surrey.ac.uk
Date :	29 November 2006
DOI :	10.1103/PhysRevB.75.153203
Uncontrolled Keywords :	physics.comp-ph, physics.comp-ph
Related URLs :	Author Publisher
Depositing User :	Symplectic Elements
Date Deposited :	17 May 2017 13:03
Last Modified :	17 May 2017 13:03
URI:	http://epubs.surrey.ac.uk/id/eprint/837750

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