Ground-state properties of the hydrogen chain: insulator-to-metal transition, dimerization, and magnetic phases

TL;DR

This paper investigates the quantum ground state of an infinite hydrogen chain, revealing complex phases such as insulator-metal transition, magnetic ordering, and electron dimerization through advanced computational methods.

Contribution

It provides a comprehensive analysis of the hydrogen chain's phase diagram using state-of-the-art computational techniques, connecting condensed matter physics and quantum chemistry.

Findings

Identification of Mott insulating phase with antiferromagnetic order

Observation of electron density dimerization with power-law correlations

Detection of an insulator-to-metal transition and complex magnetic orders

Abstract

Accurate and predictive computations of the quantum-mechanical behavior of many interacting electrons in realistic atomic environments are critical for the theoretical design of materials with desired properties, and require solving the grand-challenge problem of the many-electron Schrodinger equation. An infinite chain of equispaced hydrogen atoms is perhaps the simplest realistic model for a bulk material, embodying several central themes of modern condensed matter physics and chemistry, while retaining a connection to the paradigmatic Hubbard model. Here we report a combined application of cutting-edge computational methods to determine the properties of the hydrogen chain in its quantum-mechanical ground state. Varying the separation between the nuclei leads to a rich phase diagram, including a Mott phase with quasi long-range antiferromagnetic order, electron density dimerization with power-law correlations, an insulator-to-metal transition and an intricate set of intertwined magnetic orders.