Ground-State Properties of the Hydrogen Chain: Dimerization, Insulator-to-Metal Transition, and Magnetic Phases

• Published in: Physical review. X Vol. 10; no. 3
• Main Authors: Motta, Mario, Genovese, Claudio, Ma, Fengjie, Cui, Zhi-Hao, Sawaya, Randy, Chan, Garnet Kin-Lic, Chepiga, Natalia, Helms, Phillip, Jiménez-Hoyos, Carlos, Millis, Andrew J., Ray, Ushnish, Ronca, Enrico, Shi, Hao, Sorella, Sandro, Stoudenmire, Edwin M., White, Steven R., Zhang, Shiwei
• Format: Journal Article
• Language: English
• Published: College Park American Physical Society 14.09.2020; American Physical Society (APS)
• Subjects: Antiferromagnetism; Chains; Condensed matter physics; CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Correlation; Dimerization; Electron density; Electronic structure; Ground state; Hydrogen; Hydrogen atoms; Insulators; Magnetic properties; magnetism; Mechanical properties; Metal-insulator transition; Nuclei (nuclear physics); Numerical methods; Phase diagrams; phase transitions; Physical properties; Schrodinger equation; Separation
• ISSN: 2160-3308; 2160-3308
• DOI: 10.1103/PhysRevX.10.031058

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 Schrödinger 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.