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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 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.Received 17 March 2020Revised 14 June 2020Accepted 13 July 2020DOI:https://doi.org/10.1103/PhysRevX.10.031058Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.Published by the American Physical SocietyPhysics Subject Headings (PhySH)Research AreasElectronic structureMagnetismPhase transitionsCondensed Matter, Materials & Applied Physics
Highlights
The study of interacting many-electron systems is profoundly important to many areas of science, including condensed-matter physics and quantum chemistry
Independent-electron calculations are performed, including restricted and unrestricted HartreeFock (RHF and UHF, respectively) [23] and Density functional theory (DFT) [24]. While it is not practically possible with any single method to simultaneously converge all aspects of the electronicstructure calculations across different regimes of the ground-state phase diagram, we draw our conclusions based on the convergence of multiple approaches to a consistent physical picture
We discuss the physical properties of the metallic phase and show that the MIT arises from a selfdoping mechanism
Summary
The study of interacting many-electron systems is profoundly important to many areas of science, including condensed-matter physics and quantum chemistry. Materials properties result from a delicate interplay of competing factors, including atomic geometry and structure, quantum mechanical delocalization of electrons from atoms, the entanglement implied by quantum statistics, and electronelectron interaction. Capturing such effects accurately is essential for understanding properties, for predictive. DFT-based methods have had an enormous impact on materials science and condensedmatter physics, but the approaches become less reliable, or even break down, in the presence of strong electronic correlation effects, including magnetic, structural, conductive, and superconductive phase transitions [1,2,3,4,5,6,7]. The need to establish systematic approaches that are chemically realistic and fundamentally many-body is intensely investigated
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