Thermodynamic and information-theoretic description of the Mott transition in the two-dimensional Hubbard model. / Walsh, Caitlin; Semon, P.; Poulin, D.; Sordi, Giovanni; Tremblay, A. -M. S.

In: Physical Review B, Vol. 99, No. 7, 075122, 11.02.2019, p. 1-20.

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Thermodynamic and information-theoretic description of the Mott transition in the two-dimensional Hubbard model. / Walsh, Caitlin; Semon, P.; Poulin, D.; Sordi, Giovanni; Tremblay, A. -M. S.

In: Physical Review B, Vol. 99, No. 7, 075122, 11.02.2019, p. 1-20.

Research output: Contribution to journalArticle

Harvard

Walsh, C, Semon, P, Poulin, D, Sordi, G & Tremblay, A-MS 2019, 'Thermodynamic and information-theoretic description of the Mott transition in the two-dimensional Hubbard model', Physical Review B, vol. 99, no. 7, 075122, pp. 1-20. https://doi.org/10.1103/PhysRevB.99.075122

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Walsh, Caitlin ; Semon, P. ; Poulin, D. ; Sordi, Giovanni ; Tremblay, A. -M. S. / Thermodynamic and information-theoretic description of the Mott transition in the two-dimensional Hubbard model. In: Physical Review B. 2019 ; Vol. 99, No. 7. pp. 1-20.

BibTeX

@article{056b0fe1d6f64236a97ab6bb357e9d08,
title = "Thermodynamic and information-theoretic description of the Mott transition in the two-dimensional Hubbard model",
abstract = "At the Mott transition, electron-electron interaction changes a metal, in which electrons are itinerant, to an insulator, in which electrons are localized. This phenomenon is central to quantum materials. Here we contribute to its understanding by studying the two-dimensional Hubbard model at finite temperature with plaquette cellular dynamical mean-field theory. We provide an exhaustive thermodynamic description of the correlation-driven Mott transition of the half-filled model by calculating pressure, charge compressibility, entropy, kinetic energy, potential energy and free energy across the first-order Mott transition and its high-temperature crossover (Widom line). The entropy is extracted from the Gibbs-Duhem relation and shows complex behavior near the transition, marked by discontinuous jumps at the first-order boundary, singular behavior at the Mott endpoint and inflections marking sharp variations in the supercritical region. The free energy allows us to identify the thermodynamic phase boundary, to discuss phases stability and metastability, and to touch upon nucleation and spinodal decomposition mechanisms for the transition. We complement this thermodynamic description of the Mott transition by an information-theoretic description. We achieve this by calculating the local entropy, which is a measure of entanglement, and the single-site total mutual information, which quantifies quantum and classical correlations. These information-theoretic measures exhibit characteristic behaviors that allow us to identify the first-order coexistence regions, the Mott critical endpoint and the crossovers along the Widom line in the supercritical region.",
author = "Caitlin Walsh and P. Semon and D. Poulin and Giovanni Sordi and Tremblay, {A. -M. S.}",
year = "2019",
month = "2",
day = "11",
doi = "10.1103/PhysRevB.99.075122",
language = "English",
volume = "99",
pages = "1--20",
journal = "Physical Review B",
issn = "1098-0121",
publisher = "American Physical Society",
number = "7",

}

RIS

TY - JOUR

T1 - Thermodynamic and information-theoretic description of the Mott transition in the two-dimensional Hubbard model

AU - Walsh, Caitlin

AU - Semon, P.

AU - Poulin, D.

AU - Sordi, Giovanni

AU - Tremblay, A. -M. S.

PY - 2019/2/11

Y1 - 2019/2/11

N2 - At the Mott transition, electron-electron interaction changes a metal, in which electrons are itinerant, to an insulator, in which electrons are localized. This phenomenon is central to quantum materials. Here we contribute to its understanding by studying the two-dimensional Hubbard model at finite temperature with plaquette cellular dynamical mean-field theory. We provide an exhaustive thermodynamic description of the correlation-driven Mott transition of the half-filled model by calculating pressure, charge compressibility, entropy, kinetic energy, potential energy and free energy across the first-order Mott transition and its high-temperature crossover (Widom line). The entropy is extracted from the Gibbs-Duhem relation and shows complex behavior near the transition, marked by discontinuous jumps at the first-order boundary, singular behavior at the Mott endpoint and inflections marking sharp variations in the supercritical region. The free energy allows us to identify the thermodynamic phase boundary, to discuss phases stability and metastability, and to touch upon nucleation and spinodal decomposition mechanisms for the transition. We complement this thermodynamic description of the Mott transition by an information-theoretic description. We achieve this by calculating the local entropy, which is a measure of entanglement, and the single-site total mutual information, which quantifies quantum and classical correlations. These information-theoretic measures exhibit characteristic behaviors that allow us to identify the first-order coexistence regions, the Mott critical endpoint and the crossovers along the Widom line in the supercritical region.

AB - At the Mott transition, electron-electron interaction changes a metal, in which electrons are itinerant, to an insulator, in which electrons are localized. This phenomenon is central to quantum materials. Here we contribute to its understanding by studying the two-dimensional Hubbard model at finite temperature with plaquette cellular dynamical mean-field theory. We provide an exhaustive thermodynamic description of the correlation-driven Mott transition of the half-filled model by calculating pressure, charge compressibility, entropy, kinetic energy, potential energy and free energy across the first-order Mott transition and its high-temperature crossover (Widom line). The entropy is extracted from the Gibbs-Duhem relation and shows complex behavior near the transition, marked by discontinuous jumps at the first-order boundary, singular behavior at the Mott endpoint and inflections marking sharp variations in the supercritical region. The free energy allows us to identify the thermodynamic phase boundary, to discuss phases stability and metastability, and to touch upon nucleation and spinodal decomposition mechanisms for the transition. We complement this thermodynamic description of the Mott transition by an information-theoretic description. We achieve this by calculating the local entropy, which is a measure of entanglement, and the single-site total mutual information, which quantifies quantum and classical correlations. These information-theoretic measures exhibit characteristic behaviors that allow us to identify the first-order coexistence regions, the Mott critical endpoint and the crossovers along the Widom line in the supercritical region.

UR - https://journals.aps.org/prb/abstract/10.1103/PhysRevB.99.075122

U2 - 10.1103/PhysRevB.99.075122

DO - 10.1103/PhysRevB.99.075122

M3 - Article

VL - 99

SP - 1

EP - 20

JO - Physical Review B

JF - Physical Review B

SN - 1098-0121

IS - 7

M1 - 075122

ER -