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

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Ronca,  E.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Istituto per i Processi Chimico Fisici del CNR (IPCF-CNR);

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PhysRevX.10.031058.pdf
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Citation

Motta, M., Genovese, C., Ma, F., Cui, Z.-H., Sawaya, R., Chan, G.-K.-L., et al. (2020). Ground-State Properties of the Hydrogen Chain: Dimerization, Insulator-to-Metal Transition, and Magnetic Phases. Physical Review X, 10(3): 031058. doi:10.1103/PhysRevX.10.031058.


Cite as: https://hdl.handle.net/21.11116/0000-0007-13C2-8
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 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.