Journal
PHYSICAL REVIEW X
Volume 10, Issue 3, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevX.10.031058
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Funding
- Simons Foundation as part of the Simons Collaboration on the Many-Electron Problem
- Scientific Computing Core at the Flatiron Institute
- U.S. Department of Energy, National Energy Research Scientific Computing Center
- National Science Foundation [OAC 1931258]
- National Natural Science Foundation of China [11674027]
- PRIN [2017BZPKSZ]
- CINECA [PRACE 2019204934]
- DOE [DE-SC0008696]
- Swiss National Science Foundation
- U.S. Department of Energy (DOE) [DE-SC0008696] Funding Source: U.S. Department of Energy (DOE)
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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 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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