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arXiv · 1305.2967

Guaranteed convergence of the Kohn-Sham equations

Lucas O. Wagner·E. M. Stoudenmire·Kieron Burke·Steven R. White
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Abstract

A sufficiently damped iteration of the Kohn-Sham 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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Lucas O. Wagner, E. M. Stoudenmire, Kieron Burke, Steven R. White. 2013-07-31. Guaranteed convergence of the Kohn-Sham equations. https://doi.org/10.1103/physrevlett.111.093003

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