Literature DB >> 22596085

Reference electronic structure calculations in one dimension.

Lucas O Wagner1, E M Stoudenmire, Kieron Burke, 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, 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.

Year:  2012        PMID: 22596085     DOI: 10.1039/c2cp24118h

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  2 in total

1.  Pure non-local machine-learned density functional theory for electron correlation.

Authors:  Johannes T Margraf; Karsten Reuter
Journal:  Nat Commun       Date:  2021-01-12       Impact factor: 14.919

2.  Fermionic Statistics in the Strongly Correlated Limit of Density Functional Theory.

Authors:  Juri Grossi; Derk P Kooi; Klaas J H Giesbertz; Michael Seidl; Aron J Cohen; Paula Mori-Sánchez; Paola Gori-Giorgi
Journal:  J Chem Theory Comput       Date:  2017-11-28       Impact factor: 6.006

  2 in total

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