Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

International Journal of Quantum Chemistry

Full‐configuration‐interaction study of the metal‐insulator transition in a model system: Hn linear chains n=4, 6,…, 16

Gian Luigi Bendazzoli, Stefano Evangelisti, Antonio Monari

Published Apr 25, 2011• 29 citations
Publisher

Abstract

Abstract The metal‐insulator transition induced by electron correlation (Mott transition) is studied with ab initio full CI methods in model systems. These are linear chains of equally spaced hydrogen atoms. Different indicators of the metal‐insulator transition (maximum of the localization tensor or of the polarizability) areused and discussed. It is shown that the different indicators give concordant results, and that the transition is associated to a change in electron correlation, measured by the “particle‐hole” symmetric correlation entropy. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111:3416–3423, 2011

DOI
10.1002/qua.23047

Related papers

Full configuration interaction study of the metal-insulator transition in model systems: LiN linear chains (N=2,4,6,8)

Valentina Vetere, Antonio Monari, Gian Luigi Bendazzoli +2 more

The precursor of the metal-insulator transition is studied at ab initio level in linear chains of equally spaced lithium atoms. In particular, full configuration interaction calculations (up to 1 x 10(9) determinants) are performed, in order to take into account the different nature of the wave function at different internuclear distances. Several indicators of the Metal-Insulator transition (minimum of the energy gap, maximum of the localization tensor or of the polarizability) are considered and discussed. It is shown that the different indicators give concordant results, showing a rapid change in the nature of the wave function at an internuclear distance of about 7 bohrs.

The Journal of Chemical Physics•Jan 8, 2008•43 citations

Full configuration-interaction study of the metal-insulator transition in model systems

Gian Luigi Bendazzoli, Stefano Evangelisti, Antonio Monari +2 more

The precursor of the Metal-Insulator transition is studied at ab-initio level in equally-spaced Li n and Be n linear chains. In particular, large-size Full Configuration-Interaction (FCI) calculations (up to one billion determinants for Li 8 and half a billion for Be 5 ) have been performed. At FCI level, it is possible to take into account the different nature of the electronic wavefunction at the different internuclear distances. Several indicators of the Metal-Insulator transition (minimum of the Koopmans energy gap, maximum of the localization and polarizability tensors) are considered and discussed. In is shown that the three considered properties indicate a Metal-Insulator transition at distances that are in remarkable agreement.

Journal of Physics Conference Series•Jun 1, 2008•17 citations

Describing a Strongly Correlated Model System with Density Functional Theory

Jing Kong, Emil I. Proynov, Jianguo Yu +1 more

The linear chain of hydrogen atoms, a basic prototype for the transition from a metal to Mott insulator, is studied with a recent density functional theory model functional for nondynamic and strong correlation. The computed cohesive energy curve for the transition agrees well with accurate literature results. The variation of the electronic structure in this transition is characterized with a density functional descriptor that yields the atomic population of effectively localized electrons. These new methods are also applied to the study of the Peierls dimerization of the stretched even-spaced Mott insulator to a chain of H 2 molecules, a different insulator. The transitions among the two insulating states and the metallic state of the hydrogen chain system are depicted in a semiquantitative phase diagram. Overall, we demonstrate the capability of studying strongly correlated materials with a mean-field model at the fundamental level, in contrast to the general pessimistic view on such a feasibility.

The Journal of Physical Chemistry Letters•Jun 16, 2017•12 citations

Mott Metal‐Insulator Transition in a Modified Periodic Anderson Model: Insights from Entanglement Entropy and Role of Short‐Range Spatial Correlations

Ankur Majumder, Sudeshna Sen

Abstract The Mott transition is a paradigmatic phenomenon where Coulomb interactions between electrons drive a metal‐insulator phase transition. It is extensively studied within the Hubbard model, where a quantum critical transition occurs at a finite temperature second‐order critical point. This work investigates the Mott transition in a modified periodic Anderson model that may be viewed as a three‐orbital lattice model including an interacting, localized orbital coupled to a delocalized conduction orbital via a second conduction orbital. Within the dynamical mean field theory, this model possesses a strictly zero temperature quantum critical point separating a Fermi liquid and a Mott insulating phase. By employing a simplified version of the dynamical mean field theory, namely, the two‐site or linearized dynamical mean field theory, an analytical estimate is provided for the critical parameter strengths at which the transition occurs at zero temperature. An analytical estimate of the single‐site von Neumann entanglement entropy is also provided. This measure can be used as a robust identifier for the phase transition. These calculations are extended to their cluster version to incorporate short‐range, spatial correlations and discuss their effects on the transition observed in this model.

arXiv:2506.16533•Advanced Theory and Simulations•Oct 15, 2025•1 citation

Metal–insulator transition in the Hubbard model on a triangular lattice with disorders: Renormalization group approach

J. X. Wang, Sabre Kais

Abstract A multistages block renormalization group approach to study the metal–insulator transition in the Hubbard model on a triangular lattice with hexagonal blocks is presented and implemented. A second‐order phase transition with a critical point at U/t = 12.5 is obtained (the coupling parameters U and t correspond to the repulsive charging energy and to the nearest‐neighbor exchange coupling terms, respectively). In the presence of disorder the phase diagram for the system exhibits a metallic phase, an insulating phase, and a domain‐localized phase that separates them in the Mott regime. The subtle influence of electron–electron interactions upon inverse participation rate in the Anderson regime is also investigated. The results are discussed in light of experimental evidence for arrays of metalic quantum dots and exact numerical diagonalization of the Hubbard Hamiltonian. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 93: 360–374, 2003

International Journal of Quantum Chemistry•Jan 1, 2003•3 citations

Mott transition in correlated electron systems with orbital degree of freedom

Yoshiaki Ōno, R. Bulla, Michael Potthoff

Mott metal-insulator transitions in an M-fold orbitally degenerate Hubbard model are studied by means of a generalization of the linearized dynamical mean-field theory. The method allows for an efficient and reliable determination of the critical interaction Uc for any integer filling n and different M at zero temperature. For half-filling a linear dependence of Uc on M is found. Inclusion of the (full) Hund's rule exchange J results in a strong reduction of Uc. The transition turns out to change qualitatively from continuous for J=0 to discontinuous for any finite J. This result is confirmed using the exact-diagonalization method for M=2.

•Jan 1, 2003•0 citations
Abstract The metal‐insulator transition induced by electron correlation (Mott transition) is studied with ab initio full CI methods in model systems. These are linear chains of equally spaced hydrogen atoms. Different indicators of the metal‐insulator transition (maximum of the localization tensor or of the polarizability) areused and discussed. It is shown that the different indicators give concordant results, and that the transition is associated to a change in electron correlation, measured by the “particle‐hole” symmetric correlation entropy. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111:3416–3423, 2011
The precursor of the metal-insulator transition is studied at ab initio level in linear chains of equally spaced lithium atoms. In particular, full configuration interaction calculations (up to 1 x 10(9) determinants) are performed, in order to take into account the different nature of the wave function at different internuclear distances. Several indicators of the Metal-Insulator transition (minimum of the energy gap, maximum of the localization tensor or of the polarizability) are considered and discussed. It is shown that the different indicators give concordant results, showing a rapid change in the nature of the wave function at an internuclear distance of about 7 bohrs.
The precursor of the Metal-Insulator transition is studied at ab-initio level in equally-spaced Li n and Be n linear chains. In particular, large-size Full Configuration-Interaction (FCI) calculations (up to one billion determinants for Li 8 and half a billion for Be 5 ) have been performed. At FCI level, it is possible to take into account the different nature of the electronic wavefunction at the different internuclear distances. Several indicators of the Metal-Insulator transition (minimum of the Koopmans energy gap, maximum of the localization and polarizability tensors) are considered and discussed. In is shown that the three considered properties indicate a Metal-Insulator transition at distances that are in remarkable agreement.
The linear chain of hydrogen atoms, a basic prototype for the transition from a metal to Mott insulator, is studied with a recent density functional theory model functional for nondynamic and strong correlation. The computed cohesive energy curve for the transition agrees well with accurate literature results. The variation of the electronic structure in this transition is characterized with a density functional descriptor that yields the atomic population of effectively localized electrons. These new methods are also applied to the study of the Peierls dimerization of the stretched even-spaced Mott insulator to a chain of H 2 molecules, a different insulator. The transitions among the two insulating states and the metallic state of the hydrogen chain system are depicted in a semiquantitative phase diagram. Overall, we demonstrate the capability of studying strongly correlated materials with a mean-field model at the fundamental level, in contrast to the general pessimistic view on such a feasibility.
Abstract The Mott transition is a paradigmatic phenomenon where Coulomb interactions between electrons drive a metal‐insulator phase transition. It is extensively studied within the Hubbard model, where a quantum critical transition occurs at a finite temperature second‐order critical point. This work investigates the Mott transition in a modified periodic Anderson model that may be viewed as a three‐orbital lattice model including an interacting, localized orbital coupled to a delocalized conduction orbital via a second conduction orbital. Within the dynamical mean field theory, this model possesses a strictly zero temperature quantum critical point separating a Fermi liquid and a Mott insulating phase. By employing a simplified version of the dynamical mean field theory, namely, the two‐site or linearized dynamical mean field theory, an analytical estimate is provided for the critical parameter strengths at which the transition occurs at zero temperature. An analytical estimate of the single‐site von Neumann entanglement entropy is also provided. This measure can be used as a robust identifier for the phase transition. These calculations are extended to their cluster version to incorporate short‐range, spatial correlations and discuss their effects on the transition observed in this model.
Abstract A multistages block renormalization group approach to study the metal–insulator transition in the Hubbard model on a triangular lattice with hexagonal blocks is presented and implemented. A second‐order phase transition with a critical point at U/t = 12.5 is obtained (the coupling parameters U and t correspond to the repulsive charging energy and to the nearest‐neighbor exchange coupling terms, respectively). In the presence of disorder the phase diagram for the system exhibits a metallic phase, an insulating phase, and a domain‐localized phase that separates them in the Mott regime. The subtle influence of electron–electron interactions upon inverse participation rate in the Anderson regime is also investigated. The results are discussed in light of experimental evidence for arrays of metalic quantum dots and exact numerical diagonalization of the Hubbard Hamiltonian. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 93: 360–374, 2003
Mott metal-insulator transitions in an M-fold orbitally degenerate Hubbard model are studied by means of a generalization of the linearized dynamical mean-field theory. The method allows for an efficient and reliable determination of the critical interaction Uc for any integer filling n and different M at zero temperature. For half-filling a linear dependence of Uc on M is found. Inclusion of the (full) Hund's rule exchange J results in a strong reduction of Uc. The transition turns out to change qualitatively from continuous for J=0 to discontinuous for any finite J. This result is confirmed using the exact-diagonalization method for M=2.