Reference electronic structure calculations in one dimension

TL;DR

This paper demonstrates that one-dimensional systems can serve as effective models for studying strong electronic correlation, providing reference data to improve density functional approximations in complex systems.

Contribution

It shows that 1D systems can mimic 3D reality for strong correlation studies and supplies reference data for exact and approximate methods.

Findings

1D systems effectively model strong correlation in 3D.

Reference data for exact and approximate methods are provided.

Demonstrates the applicability of DMRG in 1D for electronic structure calculations.

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.