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

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 e...

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Published inPhysical review. X Vol. 10; no. 3
Main Authors Motta, Mario, Genovese, Claudio, Ma, Fengjie, Cui, Zhi-Hao, Sawaya, Randy, Chan, Garnet Kin-Lic, Chepiga, Natalia, Helms, Phillip, Jiménez-Hoyos, Carlos, Millis, Andrew J., Ray, Ushnish, Ronca, Enrico, Shi, Hao, Sorella, Sandro, Stoudenmire, Edwin M., White, Steven R., Zhang, Shiwei
Format Journal Article
LanguageEnglish
Published College Park American Physical Society 14.09.2020
American Physical Society (APS)
Subjects
Antiferromagnetism
Chains
Condensed matter physics
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Correlation
Dimerization
Electron density
Electronic structure
Ground state
Hydrogen
Hydrogen atoms
Insulators
Magnetic properties
magnetism
Mechanical properties
Metal-insulator transition
Nuclei (nuclear physics)
Numerical methods
Phase diagrams
phase transitions
Physical properties
Schrodinger equation
Separation
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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.
AbstractList 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.
ArticleNumber 031058
Author Chepiga, Natalia
Helms, Phillip
Zhang, Shiwei
Millis, Andrew J.
Cui, Zhi-Hao
Jiménez-Hoyos, Carlos
Sorella, Sandro
Stoudenmire, Edwin M.
White, Steven R.
Chan, Garnet Kin-Lic
Ma, Fengjie
Ray, Ushnish
Genovese, Claudio
Sawaya, Randy
Motta, Mario
Ronca, Enrico
Shi, Hao
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  fullname: Motta, Mario
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  fullname: Zhang, Shiwei
BackLink https://www.osti.gov/biblio/1660326$$D View this record in Osti.gov
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CorporateAuthor Simons Collaboration on the Many-Electron Problem
Univ. of California, Irvine, CA (United States)
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Snippet Accurate and predictive computations of the quantum-mechanical behavior of many interacting electrons in realistic atomic environments are critical for the...
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Aggregation Database
SubjectTerms Antiferromagnetism
Chains
Condensed matter physics
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Correlation
Dimerization
Electron density
Electronic structure
Ground state
Hydrogen
Hydrogen atoms
Insulators
Magnetic properties
magnetism
Mechanical properties
Metal-insulator transition
Nuclei (nuclear physics)
Numerical methods
Phase diagrams
phase transitions
Physical properties
Schrodinger equation
Separation
Title Ground-State Properties of the Hydrogen Chain: Dimerization, Insulator-to-Metal Transition, and Magnetic Phases
URI https://www.proquest.com/docview/2550638380/abstract/
https://www.osti.gov/biblio/1660326
Volume 10
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