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Ground-State Properties of the Hydrogen Chain: Dimerization, Insulator-to-Metal Transition, and Magnetic Phases
Physical Review X ( IF 12.577 ) Pub Date : 2020-09-14 , DOI: 10.1103/physrevx.10.031058
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 (Simons Collaboration on the Many-Electron Problem)

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.
更新日期:2020-09-14

 

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