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

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 equati...

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Bibliographic Details
Published in:arXiv.org 2020-07
Main Authors: Motta, Mario, Genovese, Claudio, Ma, Fengjie, Zhi-Hao Cui, Sawaya, Randy, Chan, Garnet Kin-Lic, Chepiga, Natalia, Helms, Phillip, Jimenez-Hoyos, Carlos, Millis, Andrew J, Ushnish Ray, Ronca, Enrico, Shi, Hao, Sorella, Sandro, Stoudenmire, Edwin M, White, Steven R, Zhang, Shiwei
Format: Article
Language:English
Subjects:
Antiferromagnetism
Chains
Condensed matter physics
Dimerization
Electron density
Hydrogen
Hydrogen atoms
Magnetic properties
Mechanical properties
Organic chemistry
Phase diagrams
Schrodinger equation
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Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.1911.01618