Ground-State Properties of the Hydrogen Chain: Dimerization, Insulator-to-Metal Transition, and Magnetic Phases
Mario Motta, Claudio Genovese, Fengjie Ma, Zhi-Hao Cui, Randy Sawaya, Garnet Kin-Lic Chan, Natalia Chepiga, Phillip Helms, Carlos Jiménez-Hoyos, Andrew J. Millis, Ushnish Ray, Enrico Ronca, Hao Shi, Sandro Sorella, Edwin M. Stoudenmire, Steven R. White, Shiwei Zhang
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 they require solving the grand-challenge problem of the many-electron Schrdinger 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 quantummechanical 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.