Kohn-Sham calculations with the exact functional
Chemical Physics
2014-07-14 v3 Other Condensed Matter
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 Schr\"odinger 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.
Keywords
Cite
@article{arxiv.1405.0864,
title = {Kohn-Sham calculations with the exact functional},
author = {Lucas O. Wagner and Thomas E. Baker and E. M. Stoudenmire and Kieron Burke and Steven R. White},
journal= {arXiv preprint arXiv:1405.0864},
year = {2014}
}