title: Compact representations of Kohn-Sham invariant subspaces.
abstract: 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.
authors.affiliation: Department of Applied Science, University of California Davis, Davis, California 95616, USA.
authors.forename: François
authors.initials: F
authors.lastname: Gygi