Kohn-Sham calculations with the exact functional

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Kohn-Sham calculations with the exact functional

Lucas O. Wagner, Thomas E. Baker, E. M. Stoudenmire, Kieron Burke, and Steven R. White

Phys. Rev. B 90, 045109 – Published 9 July 2014

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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Received 5 May 2014
Revised 20 June 2014

DOI:https://doi.org/10.1103/PhysRevB.90.045109

Authors & Affiliations

Lucas O. Wagner^1,2,3, Thomas E. Baker¹, E. M. Stoudenmire^1,4, Kieron Burke^1,2, and Steven R. White¹

¹Department of Physics & Astronomy, University of California, Irvine, California 92697, USA
²Department of Chemistry, University of California, Irvine, California 92697, USA
³Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit, De Boelelaan 1083, 1081HV Amsterdam, The Netherlands
⁴Perimeter Institute of Theoretical Physics, Waterloo, Ontario, Canada N2L 2Y5

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Issue

Vol. 90, Iss. 4 — 15 July 2014

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