Reference electronic structure calculations in one dimension
Abstract
Large strongly correlated systems provide a challenge to modern electronic structure methods, because standard density functionals usually fail and traditional quantum chemical approaches are too demanding. The density-matrix renormalization group method, an extremely powerful tool for solving such systems, has recently been extended to handle long-range interactions on real-space grids, but is most efficient in one dimension where it can provide essentially arbitrary accuracy. Such 1d systems therefore provide a theoretical laboratory for studying strong correlation and developing density functional approximations to handle strong correlation, {\em if} they mimic three-dimensional reality sufficiently closely. We demonstrate that this is the case, and provide reference data for exact and standard approximate methods, for future use in this area.
Cite
@article{arxiv.1202.4788,
title = {Reference electronic structure calculations in one dimension},
author = {Lucas O. Wagner and E. M. Stoudenmire and Kieron Burke and Steven R. White},
journal= {arXiv preprint arXiv:1202.4788},
year = {2012}
}
Comments
12 pages, 9 figures