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.

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.; Chepiga, N.; Helms, P.; Jimenez-Hoyos, C.; Millis, A. J.; Ray, U.; Ronca, E.; Shi, H.; Sorella, S.; Stoudenmire, E. M.; White, S. R.; Zhang, S.. - In: PHYSICAL REVIEW. X. - ISSN 2160-3308. - 10:3(2020), pp. 1-9. [10.1103/PhysRevX.10.031058]

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

Genovese C.
Membro del Collaboration group
;
Sorella S.
Membro del Collaboration group
;
2020-01-01

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.
2020
10
3
1
9
031058
https://journals.aps.org/prx/abstract/10.1103/PhysRevX.10.031058
Motta, M.; Genovese, C.; Ma, F.; Cui, Z. -H.; Sawaya, R.; Chan, G. K. -L.; Chepiga, N.; Helms, P.; Jimenez-Hoyos, C.; Millis, A. J.; Ray, U.; Ronca, E.; Shi, H.; Sorella, S.; Stoudenmire, E. M.; White, S. R.; Zhang, S.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/115137
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