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Dynamical exchange-correlation field in the Hubbard-Holstein model

Sebastian Jacob

Published Jan 1, 2026• 0 citations
OpenAlex

Abstract

This study aims to analyse the nature of the dynamical exchange correlation field in the Hubbard-Holstein model. The goal being to find the dependence of such a field on the model parameters much like in analogy with Density Functional Theory. In order to do so, we begin by studying the analytical solutions of simple systems, such as the Hubbard dimer and small Holstein systems. This will then be used as a reference point for a numerical analysis of the exchange correlation field in the Hubbard-Holstein model. From this, one expects to be able to deduce a general form of such a field and find a correlation between the Hubbard, the Holstein, and the Hubbard-Holstein model.

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This study aims to analyse the nature of the dynamical exchange correlation field in the Hubbard-Holstein model. The goal being to find the dependence of such a field on the model parameters much like in analogy with Density Functional Theory. In order to do so, we begin by studying the analytical solutions of simple systems, such as the Hubbard dimer and small Holstein systems. This will then be used as a reference point for a numerical analysis of the exchange correlation field in the Hubbard-Holstein model. From this, one expects to be able to deduce a general form of such a field and find a correlation between the Hubbard, the Holstein, and the Hubbard-Holstein model.
The physics of interacting many-body systems is a very complex and challenging subject. Therefore one in general needs to use simplified models and approximate methods for studying these systems theoretically. In this work we study the exchange-correlation (xc) potential for the Hubbard-Holstein (HH) model for the application of Density Functional Theory (DFT) to the same. The Hohenberg-Kohn theorem and the two sets of Kohn-Sham equations are derived for the HH-model extending a procedure outlined in previous work. The xc-potentials for the fermions and bosons respectively are then derived analytically as functions of the density nnn and phononic displacement xxx for a single HH-site in contact with a heat bath, generalizing the procedure for the pure Hubbard model. The potential for the HH-site is found to have a smaller gap at half filling than for the Hubbard model, due to a rescaling of the effective electron-electron interaction. It also has an additional term linear in (n−1)(n-1)(n−1). The xc-potentials are used to study two simple systems, an Andersson impurity dimer and a four-site chain of HH-sites. The results are compared to those of an exact solution and to the Hartree-Fock (HF) solution. For the dimer the DFT-method performs consistently better than the HF-method, while the results for the chain are more ambiguous. However, the central result of this thesis is to produce xc-potentials for an infinitely coordinated Bethe lattice, using Dynamical Mean Field Theory (DMFT). The potentials for a small but representative set of interaction parameters are presented and compared to the analytical potential. The potentials are similar in that they do not exhibit much structure, and they behave very similarly far from half filling. Close to half filling they show more differences, as the analytic potential is always discontinuous around half filling while the potential attained via DMFT is only discontinuous for large electron-electron interactions.
Dynamical mean-field theory computations of the electron self energy of the Hubbard-Holstein model as a function of electron-phonon and electron-electron interactions are analyzed to gain insight into the dependence of electron-phonon couplings on correlation strength in quantum materials. We find that the electron-phonon interaction is strongly suppressed by electronic correlations, while electron-electron correlation effects at Fermi liquid scales are only weakly modified by coupling to phonons, with phonon-induced modifications most evident at high frequencies on the order of the electronic bandwidth. Implications for beyond-density functional theories of the electron-phonon interaction are discussed.
The exchange-correlation potential formalism previously introduced and applied to the one-dimensional Hubbard model has been extended to spin systems and applied to the case of the one-dimensional antiferromagnetic spin-12\frac{1}{2}21​ Heisenberg model. Within the spin exchange-correlation potential formulation, a sum rule for spin systems is derived. The exchange-correlation potential for the Heisenberg model is extrapolated from exact diagonalization results of small antiferromagnetic Heisenberg clusters. This procedure is also employed to revisit and computationally improve the previous investigation of the exchange-correlation potential of the half-filled Hubbard model, which was based on the exchange-correlation potential of the dimer. Numerical comparisons with exact benchmark calculations for both the Heisenberg and the Hubbard models indicate that, starting from the exchange-correlation potential of a finite cluster, the extrapolation procedure yields a one-particle spectral function with favorable accuracy at a relatively low computational cost. In addition, a comparison between the ground-state energies for the one-dimensional Hubbard and Heisenberg models displays how the well-known similarity in behavior of the two models at large interactions manifests itself within the exchange-correlation potential formalism.
We illustrate the scope of time-dependent density-functional theory for strongly correlated (lattice) models out of equilibrium. Using the exact many-body time evolution, we reverse engineer the exact exchange correlation (xc) potential v_(xc) for small Hubbard chains exposed to time-dependent fields. We introduce an adiabatic local density approximation to v_(xc) for the 1D Hubbard model and compare it to exact results, to gain insight about approximate xc potentials. Finally, we provide some remarks on the v-representability for the 1D Hubbard model.
We show that information on the probability density of local fluctuations can be obtained from a numerical renormalization group calculation of a reduced density matrix. We apply this approach to the Anderson-Holstein impurity model to calculate the ground state probability density ρ(x) for the displacement x of the local oscillator. From this density we can deduce an effective local potential for the oscillator and compare its form with that obtained from a semiclassical approximation as a function of the coupling strength. The method is extended to the infinite dimensional Holstein-Hubbard model using dynamical mean field theory. We use this approach to compare the probability densities for the displacement of the local oscillator in the normal, antiferromagnetic and charge ordered phases.
The Hubbard model is the simplest model of interacting fermions on a lattice and is of similar importance to correlated electron physics as the Ising model is to statistical mechanics or the fruit fly to biomedical science. Despite its simplicity, the model exhibits an incredible wealth of phases, phase transitions, and exotic correlation phenomena. Although analytical methods have provided a qualitative description of the model in certain limits, numerical tools have shown impressive progress in achieving quantitative accurate results over the past several years. This article gives an introduction to the model, motivates common questions, and illustrates the progress that has been achieved over recent years in revealing various aspects of the correlation physics of the model.