Publisher's Note: Sliced Basis Density Matrix Renormalization Group for Electronic Structure [Phys. Rev. Lett. 119, 046401 (2017)].

This corrects the article DOI: 10.1103/PhysRevLett.119.

Sliced Basis Density Matrix Renormalization Group for Electronic Structure.

We introduce a hybrid approach to applying the density matrix renormalization group to continuous systems, combining a grid approximation along one direction with a finite Gaussian basis set for the remaining two directions. This approach is especially useful for chainlike molecules, where the grid is used in the long direction. For hydrogen chain systems, the computational time scales approximately linearly with the number of atoms, as we show with near-exact minimal basis set calculations with up to 1000 atoms.

Guaranteed convergence of the Kohn-Sham equations.

A sufficiently damped iteration of the Kohn-Sham (KS) equations with the exact functional is proven to always converge to the true ground-state density, regardless of the initial density or the strength of electron correlation, for finite Coulomb systems. We numerically implement the exact functional for one-dimensional continuum systems and demonstrate convergence of the damped KS algorithm. More strongly correlated systems converge more slowly.

One-dimensional continuum electronic structure with the density-matrix renormalization group and its implications for density-functional theory.

We extend the density matrix renormalization group to compute exact ground states of continuum many-electron systems in one dimension with long-range interactions. We find the exact ground state of a chain of 100 strongly correlated artificial hydrogen atoms. The method can be used to simulate 1D cold atom systems and to study density-functional theory in an exact setting.

Reference electronic structure calculations in one dimension.

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.