2019/11/30 by Mario Motta, Claudio Genovese, Fengjie Ma +14 · 1 citation
Physics and Astronomy · #cond-mat.str-el #physics.chem-ph #quant-ph
paper · pdf · doi:10.1103/physrevx.10.031058
published as Phys. Rev. X 10, 031058 (2020) · 9 pages, 5 figures, supplemental information included as ancillary file
arxiv created 2020/07/13 · arxiv updated 2020/09/21
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.