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arXiv · 1405.0864

Kohn-Sham calculations with the exact functional

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

As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schrödinger equation many times. The density matrix renormalization group method makes this possible for one-dimensional, real-space systems of more than two interacting electrons. We illustrate and explore the convergence properties of the exact KS scheme for both weakly and strongly correlated systems. We also explore the spin-dependent generalization and densities for which the functional is ill defined.

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Lucas O. Wagner, Thomas E. Baker, E. M. Stoudenmire, Kieron Burke, Steven R. White. 2014-07-11. Kohn-Sham calculations with the exact functional. https://doi.org/10.1103/physrevb.90.045109

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