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

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.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0007-13C2-8 Version Permalink: http://hdl.handle.net/21.11116/0000-0007-13C8-2
Genre: Journal Article

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PhysRevX.10.031058.pdf (Publisher version), 2MB
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PhysRevX.10.031058.pdf
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Open Access. - Published 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.
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si.pdf (Supplementary material), 7MB
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The supplemental material si.pdf contains information describing the technical aspects of the simulations performed in the main text, and additional numerical calculations.
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https://dx.doi.org/10.1103/PhysRevX.10.031058 (Publisher version)
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https://physics.aps.org/articles/v13/142 (Supplementary material)
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 Creators:
Motta, M.1, 2, Author
Genovese, C.3, Author
Ma, F.4, Author
Cui, Z.-H.2, Author
Sawaya, R.5, Author
Chan, G. K.-L.2, Author
Chepiga, N.6, Author
Helms, P.2, Author
Jiménez-Hoyos, C.7, Author
Millis, A. J.8, 9, Author
Ray, U.2, Author
Ronca, E.10, 11, Author              
Shi, H.8, Author
Sorella, S.3, 12, Author
Stoudenmire, E. M.8, Author
White, S. R.5, Author
Zhang, S.8, 13, Author
Affiliations:
1IBM Almaden Research Center, ou_persistent22              
2Division of Chemistry and Chemical Engineering, California Institute of Technology, ou_persistent22              
3SISSA-International School for Advanced Studies, ou_persistent22              
4The Center for Advanced Quantum Studies and Department of Physics, Beijing Normal University, ou_persistent22              
5Department of Physics and Astronomy, University of California, ou_persistent22              
6Institute for Theoretical Physics, University of Amsterdam, ou_persistent22              
7Department of Chemistry, Wesleyan University, ou_persistent22              
8Center for Computational Quantum Physics, Flatiron Institute, New York, ou_persistent22              
9Department of Physics, Columbia University, New York, ou_persistent22              
10Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
11Istituto per i Processi Chimico Fisici del CNR (IPCF-CNR), ou_persistent22              
12Democritos Simulation Center CNR-IOM Istituto Officina dei Materiali, ou_persistent22              
13Department of Physics, College of William and Mary, ou_persistent22              

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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.

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Language(s): eng - English
 Dates: 2020-06-142020-03-172020-07-132020-09-14
 Publication Status: Published online
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevX.10.031058
 Degree: -

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Title: Physical Review X
  Abbreviation : Phys. Rev. X
Source Genre: Journal
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Publ. Info: New York, NY : American Physical Society
Pages: - Volume / Issue: 10 (3) Sequence Number: 031058 Start / End Page: - Identifier: Other: 2160-3308
CoNE: https://pure.mpg.de/cone/journals/resource/2160-3308