Reference electronic structure calculations in one dimension (bibtex)

by Lucas O. Wagner, E.M. Stoudenmire, Kieron Burke and Steven R. White

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.

DOI link

Reference:

Reference electronic structure calculations in one dimension Lucas O. Wagner, E.M. Stoudenmire, Kieron Burke and Steven R. White, Phys. Chem. Chem. Phys. 14, 8581 - 8590 (2012).

Bibtex Entry:

@article{WSBW12,
	Pub-num = {140},
	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.},
	Author = {Lucas O. Wagner and E.M. Stoudenmire and Kieron Burke and Steven R. White},
	Date-Modified = {2013-02-12 00:16:04 +0000},
	Doi = {DOI:10.1039/C2CP24118H},
	Journal = {Phys. Chem. Chem. Phys.},
	Pages = {8581 - 8590},
	Publisher = {The Royal Society of Chemistry},
	Title = {Reference electronic structure calculations in one dimension},
	Url = {http://xlink.rsc.org/?doi=C2CP24118H},
	Volume = {14},
	Year = {2012},
	Bdsk-Url-1 = {http://xlink.rsc.org/?doi=C2CP24118H},
	Bdsk-Url-2 = {http://dx.doi.org/10.1039/C2CP24118H},
	keywords = {DMRGDFT}
	}