Guaranteed convergence of the Kohn-Sham equations.

Phys Rev Lett

Department of Physics and Astronomy, University of California, Irvine, California 92697, USA and Department of Chemistry, University of California, Irvine, California 92697, USA.

Published: August 2013

A sufficiently damped iteration of the Kohn-Sham (KS) equations with the exact functional is proven to always converge to the true ground-state density, regardless of the initial density or the strength of electron correlation, for finite Coulomb systems. We numerically implement the exact functional for one-dimensional continuum systems and demonstrate convergence of the damped KS algorithm. More strongly correlated systems converge more slowly.

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http://dx.doi.org/10.1103/PhysRevLett.111.093003DOI Listing

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