One-dimensional Continuum Electronic Structure with the Density Matrix Renormalization Group and Its Implications For Density Functional Theory

TL;DR

This paper extends the density matrix renormalization group method to accurately compute ground states of one-dimensional continuum many-electron systems with long-range interactions, providing insights into density functional theory and correlated systems.

Contribution

The authors develop an extension of DMRG for continuum systems, enabling exact ground state calculations for 1D long-range interacting electrons, and explore implications for DFT.

Findings

Successfully computed ground states of 100-electron systems

Demonstrated a system where the interacting state is insulating but the Kohn-Sham system is metallic

Provided a new tool for studying strongly correlated 1D systems

Abstract

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. To illustrate, we find an interacting, extended system which is an insulator but whose Kohn-Sham system is metallic.