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Issue 24, 2012
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Reference electronic structure calculations in one dimension

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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, 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.

Graphical abstract: Reference electronic structure calculations in one dimension

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Article information


Submitted
24 Dec 2011
Accepted
01 May 2012
First published
17 May 2012

Phys. Chem. Chem. Phys., 2012,14, 8581-8590
Article type
Paper

Reference electronic structure calculations in one dimension

L. O. Wagner, E. M. Stoudenmire, K. Burke and S. R. White, Phys. Chem. Chem. Phys., 2012, 14, 8581
DOI: 10.1039/C2CP24118H

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