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Phys Rev Lett. 2009 Apr 24;102(16):166406. Epub 2009 Apr 24.

Compact representations of Kohn-Sham invariant subspaces.

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Department of Applied Science, University of California Davis, Davis, California 95616, USA.


We present a method to compute a hierarchical approximate representation of the solutions of the Kohn-Sham equations. The method is based on a recursive bisection algorithm and yields one-particle wave functions localized on subdomains of varying sizes. The accuracy of the representation is set a priori by specifying the highest acceptable error in 2-norm for any solution. Applications to large systems are used to illustrate the achievable reduction in data size. Implications for the development of linear-scaling methods and for the acceleration of conventional iterative methods are discussed.

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