Reference electronic structure calculations in one dimension.

Phys Chem Chem Phys

Department of Physics and Astronomy, University of California, Irvine, CA 92697, USA.

Published: June 2012

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.

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Source
http://dx.doi.org/10.1039/c2cp24118hDOI Listing

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