A general iteration scheme for the many-mode degrees of freedom in locally coupled electron-phonon systems is presented. A new spectrum of phonon modes is derived and arranged into a linear chain where only the first model is vibronically coupled to the impurity, while the rest interact successively with the nearest neighbours in the chain. By dealing with a sequence of a finite number of modes along the chain an approximation scheme is developed by retaining the lower states at each step, in the spirit of quantum renormalisation-group calculations. Ground-state energies and densities of vibronic states are calculated for two-level systems for a valence-trapped mixed-valence molecular to examine the feasibility of the scheme in practice. Good convergence is achieved for both these properties. The value of the scheme for the calculation and interpretation of multi-mode effects in other electron-phonon systems is emphasised.
A general iteration scheme for the many-mode degrees of freedom in locally coupled electron-phonon systems is presented. A new spectrum of phonon modes is derived and arranged into a linear chain where only the first model is vibronically coupled to the impurity, while the rest interact successively with the nearest neighbours in the chain. By dealing with a sequence of a finite number of modes along the chain an approximation scheme is developed by retaining the lower states at each step, in the spirit of quantum renormalisation-group calculations. Ground-state energies and densities of vibronic states are calculated for two-level systems for a valence-trapped mixed-valence molecular to examine the feasibility of the scheme in practice. Good convergence is achieved for both these properties. The value of the scheme for the calculation and interpretation of multi-mode effects in other electron-phonon systems is emphasised.
Coherent-state functional-integral methods are used to develop approximation schemes for the description of coupled electron-phonon systems far from equilibrium. We consider an interacting-electron system which is coupled to a system of phonons and subjected to an external---not necessarily weak---perturbation. For systems where the electron-phonon interaction is linear in the phonon variables, the phonon degrees of freedom can be accounted for exactly. From a formally exact representation of a suitable generating function for the expectation value of electronic observables, approximation schemes based on mean-field solutions can be derived. Within the lowest order of approximation, the coupled electron-phonon system may be treated as a self-consistent system of indepenent electrons. Higher-order corrections are shown to give a random-phase approximation based on self-consistent mean fields. This approach is applied to electronic two-level systems coupled to phonons under a large external bias. We find that the coupling to acoustical-phonon modes leads to a damping of the quantum beats and drives the system into a new equilibrium state. The coupling to LO phonons is shown to account correctly for resonance effects which arise when the level splitting is close to the LO-phonon energy.
We present two quantum-classical hybrid methods for simulating the time-dependence of electron-phonon systems that treat electronic correlations numerically exactly and optical-phonon degrees of freedom classically. These are a time-dependent Lanczos and a matrix-product state method, each combined with the multi-trajectory Ehrenfest approach. Due to the approximations, reliable results are expected for the adiabatic regime of small phonon frequencies. We discuss the convergence properties of both methods for a system of interacting spinless fermions in one dimension and provide a benchmark for the Holstein chain. As a first application, we study the decay of charge density wave order in a system of interacting spinless fermions coupled to Einstein oscillators and in the presence of quenched disorder. We investigate the dependence of the relaxation dynamics on the electron-phonon coupling strength and provide numerical evidence that the coupling of strongly disordered systems to classical oscillators leads to delocalization, thus destabilizing the (finite-size) many-body localization in this system.
The ground state of a one-dimensional electron-phonon system is studied by means of a small-crystal approach: an exact solution of a two-site cluster with two electrons and periodic boundary conditions. A single electron band is considered in the tight-binding approximation, together with two-electron interactions between electrons in the same site (Hubbard model); the electrons are coupled to longitudinal-acoustic phonons through a bilinear interaction. The problem is isomorphic with that of the homopolar diatomic molecule with a vibronic degree of freedom and coupling between the electronic and vibronic modes. In the adiabatic (large-ionic-mass, small-vibrational-frequency) limit there is an analytical solution which indicates that the transition between the nondistorted (weak-coupling) and the distorted (strong-coupling) phases can be either continuous or discontinuous, depending on whether the value of electron-electron interaction is smaller or larger than a critical value. In the extremely-high-frequency limit (ionic mass M\ensuremath{\rightarrow}0) it is also possible to find an analytical solution (for M=0) that shows that the system remains undistorted for any value of the electron-phonon coupling and the electron-electron interaction. In the intermediate case (finite, nonvanishing M), numerical solutions exhibit a continuous transition from the nondistorted to the distorted phase.
We propose a density matrix renormalization group approach to tackle a two-state system coupled to a bosonic bath with continuous spectrum. In this approach, the optimized phonon scheme is applied to several hundred phonon modes that are linearly divided among the spectra. Although density matrix renormalization group cannot resolve very small energy scales, the delocalized-localized transition points of the two-state system are extracted by the extrapolation of the flow diagram results. The phase diagram is compared to the numerical renormalization group results and shows a good agreement in both Ohmic and sub-Ohmic cases.
The ground state of a one-dimensional electron-phonon system is studied by means of a small-crystal approach: an exact solution of a two-site cluster with two electrans and periodic boundary conditions.A single electron band is considered in the tight-binding approximation, together with two-electron interactions between electrons in the same site (Hubbard model); the electrons are coupled to longitudinal acoustic phonons through a bilinear interaction.The problem is isomorphic with that of the homopolar diatomic molecule with a vibronic degree of freedom and coupling between the electronic and vibronic modes.In the adiabatic (large ionic mass, small vibrational frequency) limit there is an analytical solution which indicates that the transition between the non-distorted (weak coupling) and the distorted (strong coupling) phases can be either continuous or discontinuous, depending on whether the value of the electron-electron interaction is larger or smaller than a critical value.In the extremely high-frequency limit (ionic mass M ~ 0 ) it is also possible to find an analytical solution (for M = 0) that shows that the system remains undistorted for any value of the electron-phonon coupling and the electron-electron interaction.In the intermediate case (finite, nonvanishing M) numerical solutions exhibit a continuous transition from the non-distorted to the distorted phase.
Strongly correlated electron systems host a plethora of fascinating physical phenomena and pose formidable challenges in their theoretical analysis. The challenges originate from the inherent complexity of the quantum many-body problem - no classical computer will ever be able to fully simulate these systems - and the lack of an effective single-particle picture, as the strong mutual interactions make it impossible to regard the electrons as independent from each other. As a consequence, most systems of correlated electrons can only be tackled approximately and numerically. In this thesis, we develop a set of numerical methods for strongly correlated electrons, which are inspired by the renormalization group (RG) idea of including degrees of freedom successively from high to low energies. This enables an efficient organization of the diverse fluctuations and is key for an accurate treatment of interacting quantum systems, where collective behavior and composite objects emerge at energy scales far below those of the microscopic constituents. In a first part, we consider the functional renormalization group (fRG), a versatile framework to study the flow of correlation functions upon modulating the underlying action. Though widely used, it has often acted more as a qualitative rather than quantitative method, due a nontransparent approximation induced by truncating the hierarchy of flow equations. We develop an iterative multiloop fRG (mfRG) scheme, which ameliorates this approximation and eliminates many of the drawbacks of fRG experienced hitherto. In particular, it restores the independence of results on the choice of RG regulator and establishes a rigorous relation to the parquet formalism. Furthermore, we show how to derive the flow equations directly from self-consistent many-body relations. This establishes a form of diagrammatic resummations at the two-particle level which circumvents ill-behaved two-particle-irreducible vertices. An application to the prototypical two-dimensional Hubbard model illustrates how our multiloop scheme elevates the fRG approach to correlated electron systems to a quantitative level. Secondly, we employ the numerical renormalization group (NRG), based on the iterative diagonalization of impurity Hamiltonians, in conjunction with the dynamical mean-field theory (DMFT) to describe local correlations in multiorbital systems. Having access to arbitrarily low temperatures and energies, NRG is a unique, real-frequency impurity solver for DMFT. It has been pivotal to the understanding of Hund metals, where strong correlations arise from Hund's rules even at moderate Coulomb repulsion. Building on recent methodological advances, we extend the range of application of DMFT+NRG from orbital-degenerate models to more realistic setups: We first study orbital differentiation in a three-orbital Hund-metal model and unravel key effects of the orbital-selective Mott transition. In a real-materials setting, we then incorporate the bandstructure from density functional theory (DFT) and analyze the archetypal Hund-metal material Sr2RuO4. We particularly follow its RG flow to the Fermi-liquid regime at previously inaccessible low temperatures and generally present DFT+DMFT+NRG as a new computational paradigm for strongly correlated materials. As a side project of our fRG work, we develop an algorithm to count Feynman diagrams from closed many-body relations, which reveals the surprising outcome that totally irreducible contributions are responsible for the factorial growth in the number of diagrams. Additionally, we use NRG to study transport through three-level quantum dots and provide benchmark data for other RG methods, which aim at further describing these systems in nonequilibrium.