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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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Publication details

The article was received on 24 Dec 2011, accepted on 01 May 2012 and first published on 17 May 2012


Article type: Paper
DOI: 10.1039/C2CP24118H
Citation: Phys. Chem. Chem. Phys., 2012,14, 8581-8590
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    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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