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arXiv · 1911.01618

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

Mario Motta·Claudio Genovese·Fengjie Ma·Zhi-Hao Cui·Randy Sawaya·Garnet Kin-Lic Chan·Natalia Chepiga·Phillip Helms·Carlos Jimenez-Hoyos·Andrew J. Millis·Ushnish Ray·Enrico Ronca·Hao Shi·Sandro Sorella·Edwin M. Stoudenmire·Steven R. White·Shiwei Zhang
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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.

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Mario Motta, Claudio Genovese, Fengjie Ma, Zhi-Hao Cui, Randy Sawaya, Garnet Kin-Lic Chan, Natalia Chepiga, Phillip Helms, Carlos Jimenez-Hoyos, Andrew J. Millis, Ushnish Ray, Enrico Ronca, Hao Shi, Sandro Sorella, Edwin M. Stoudenmire, Steven R. White, Shiwei Zhang. 2019-11-05. Ground-state properties of the hydrogen chain: insulator-to-metal transition, dimerization, and magnetic phases. https://doi.org/10.1103/physrevx.10.031058

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