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Physical review. B, Condensed matter

Time-dependent mean-field theory for tunneling in electron-phonon systems

Kiyoshi Yonemitsu

Published Aug 1, 1994• 6 citations
Publisher

Abstract

A semiclassical method is presented for tunneling of self-trapped states in many-body systems with electrons and phonons. An overcomplete set of Slater determinants, lattice coordinates, and lattice momenta is used to represent a functional integral. Stationary phase equations are solved numerically without any constraint on the dynamics of electrons and phonons, i.e., without the use of the adiabatic approximation. To evaluate transition amplitudes, we integrate over small fluctuations in both electronic and phonon degrees of freedom, keeping their time order correctly. This method can be applied to general electron-phonon systems is and useful when self-trapped states have complex structures in charge or spin densities and lattice displacements. The effective hopping strength is calculated for a self-trapped kink in the commensurate charge-density-wave state in one dimension. At strong coupling in the Holstein and attractive Hubbard models, where tunneling involves effectively a single tightly bound bipolaron, this method reproduces previous analytic results. New results are obtained at intermediate coupling where the kink is extended over a couple of lattice sites and for models with both electron-electron and electron-phonon interactions.

DOI
10.1103/physrevb.50.2899

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A semiclassical method is presented for tunneling of self-trapped states in many-body systems with electrons and phonons. An overcomplete set of Slater determinants, lattice coordinates, and lattice momenta is used to represent a functional integral. Stationary phase equations are solved numerically without any constraint on the dynamics of electrons and phonons, i.e., without the use of the adiabatic approximation. To evaluate transition amplitudes, we integrate over small fluctuations in both electronic and phonon degrees of freedom, keeping their time order correctly. This method can be applied to general electron-phonon systems is and useful when self-trapped states have complex structures in charge or spin densities and lattice displacements. The effective hopping strength is calculated for a self-trapped kink in the commensurate charge-density-wave state in one dimension. At strong coupling in the Holstein and attractive Hubbard models, where tunneling involves effectively a single tightly bound bipolaron, this method reproduces previous analytic results. New results are obtained at intermediate coupling where the kink is extended over a couple of lattice sites and for models with both electron-electron and electron-phonon interactions.
We discuss a semiclassical approach to solve the quantum impurity model within nonequilibrium dynamical mean-field theory for electron-lattice models. The effect of electronic fluctuations on the phonon is kept beyond Ehrenfest dynamics, leading to a stochastic phonon evolution with damping and noise terms that are self-consistently determined by the electronic correlation functions in the fluctuating phonon field. Together with a solution of the electronic model based on a nonperturbative quantum Boltzmann equation, the approach can be used to address the coupled dynamics of the electrons and the lattice during photoinduced phase transitions. Results for the Anderson-Holstein model are benchmarked against numerically exact quantum Monte Carlo data. We find good agreement for the phonon distribution function at temperatures comparable to the charge ordering temperature. The general formulation can be extended to models with electron-electron interactions or multiorbital systems.
We present a detailed numerical study of the one-dimensional Holstein model with a view to understanding the self-trapping process of electrons or excitons in crystals with short-range particle-lattice interactions. Applying a very efficient variational Lanczos method, we are able to analyze the ground-state properties of the system in the weak- and strong-coupling, adiabatic and nonadiabatic regimes on lattices large enough to eliminate finite-size effects. In particular, we obtain the complete phase diagram and comment on the existence of a critical length for self-trapping in finite (closed) one-dimensional systems. In order to characterize large and small polaron states we calculate self-consistently the lattice distortions and the particle-phonon correlation functions. In the strong-coupling case, two distinct types of small polaron states are shown to be possible according to the relative importance of static displacement field and dynamic polaron effects. Special emphasis is on the intermediate-coupling regime, which we also study by means of direct diagonalization, preserving the full dynamics and quantum nature of phonons. The crossover from large to small polarons shows up in a strong decrease of the kinetic energy accompanied by a substantial change in the optical absorption spectra. We show that our numerical results in all important limiting cases reveal excellent agreement with both analytical perturbation theory predictions and very recent density matrix renormalization group data.
The many-body ground state of a very general class of electron-phonon Hamiltonians is proven to contain a spin singlet (for an even number of electrons on a finite lattice). The phonons interact with the electronic system in two different ways; there is an interaction with the local electronic charge and there is a functional dependence of the electronic hopping Hamiltonian on the phonon coordinates. The phonon potential energy may include anharmonic terms, and the electron-phonon couplings and the hopping matrix elements may be nonlinear functions of the phonon coordinates. An attractive Hubbard-type on-site interaction may also be added. If the hopping Hamiltonian is assumed to have no phonon-coordinate dependence, then the ground state of a finite system is also shown to be unique, implying that there are no ground-state level crossings, and that the ground-state energy is an analytic function of the parameters in the Hamiltonian. In particular, in a finite system any self-trapping transition is a smooth crossover not accompanied by a nonanalytical change in the ground state. The spin-singlet theorem applies to the Su-Schrieffer-Heeger model and both the spin-singlet and uniqueness theorems apply to the Holstein and attractive Hubbard models as special cases. These results hold in all dimensions---even on a general graph without periodic lattice structure.
We develop a generalization of the ghost-rotationally-invariant slave-boson (ghost-RISB) method that incorporates local phonon modes coupled to arbitrary on-site electronic degrees of freedom, enabling a nonperturbative treatment of electron-electron and electron-phonon interactions within an efficient variational framework. The method extends the ghost-orbital construction to capture dynamical self-energy effects and phonon-induced renormalizations beyond static slave-boson approaches. Benchmarking against dynamical mean-field theory (DMFT) results for the Hubbard-Holstein model, we find excellent quantitative agreement for electron quasiparticle weights and phonon properties across a wide range of coupling strengths, and it captures accurately the competition between electron-electron and electron-phonon interactions. We show that the inclusion of the ghost orbitals is crucial to accurately describe the regime of low-frequency, strongly dynamical, phonons. The extended ghost-RISB achieves this accuracy at a fraction of the computational cost of DMFT, due to its self-consistency rooted in static observables instead of dynamical ones, enabling rapid exploration of correlated electron-phonon phase diagrams. We exploit this advantage to characterize the most demanding regime of strong coupling and adiabatic phonons. Our analysis shows a suppression of the superconducting order parameter, which is interpreted as a Franck-Condon-like reduction of the overlap between the phonon wavefunctions associated with empty and doubly-occupied sites in the bipolaronic regime.
In this thesis, an approximate method introduced to solve time-dependent many-body problems known as time-dependent many-body perturbation theory is studied. Many-body perturbation theory for interacting electrons and phonons is reviewed. In particular, the electron propagator G and an unconventional two-component phonon propagator, which satisfy coupled integral Dyson equations, are introduced. In practice, the associated integral kernels known as the electron Σ and phonon self-energies need to be approximated. The conserving approximations known as the Hartree (-Fock) and the first and second Born approximations, which respect the continuity equation between the electron density and current, are considered in this work. Time-dependent systems of interest are studied in this thesis by using the integro-differential forms of the Dyson equations referred to as the Kadanoff-Baym Equations (KBE). The Kadanoff-Baym equations are introduced for the electron and phonon propagators unconventionally as coupled firstorder integro-differential equations. It is reviewed how these equations are solved numerically by describing an integration rule, a class of practical methods and a parallel implementation of the numerical method. In addition, documentation of how the Kadanoff-Baym equations allow to solve the Bethe-Salpeter Equation (BSE) with the kernel δΣ/δG for the density response function, is provided. In two of the enclosed publications, we benchmarked observables obtained by using the Hartree and partially and fully self-consistent Born approximations against numerically exact results for the two- site, two-electron Holstein model. In this model, the two electrons which are constrained to move between two lattice sites interact indirectly via the electron-phonon coupling. It was observed that only the fully self-consistent Born approximation could cope qualitatively correctly with the competition between the delocalizing and localizing effects of the kinetic and interaction energies. For the other two approximations, spurious bifurcative symmetry breaking with an associated unbounded density response was observed. Nevertheless, also the self-consistent Born approximation was concluded to fail in describing the bipolaronic behavior of the true system. In the third publication, we benchmarked the Hartree-Fock and second Born approximations against an exact method for the few-site Hubbard and Pariser-Parr-Pople models in which the underlying lattice is inert and the electrons interact amongst themselves directly. It was found that the second Born approximation is capable of describing the so-called correlation induced doubly-excited states. This is not possible for time-local approximations such as Hartree-Fock. In addition to the qualitative results, which highlight successes of the applied simple self-energy approximations, the approximate and exact results were also compared on a more quantitative level. It is the quantitative and qualitative results combined which are used in this thesis to assess the quality of the many-body approximations used, with the aim to better understand when these methods are predictive.
Charge-density wave phases in quantum materials stem from the complex interplay of electronic and lattice degrees of freedom. Nowadays, various time-resolved spectroscopy techniques allow to actively manipulate such phases and monitor their dynamics in real time. Modeling such nonequilibrium dynamics theoretically is a great challenge and exact methods can usually only treat a small number of atoms and finitely many phonons. We approach the melting of charge-density waves in a Holstein model after a sudden switch-on of the electronic hopping from two perspectives. We prove that in the noninteracting and in the strong-coupling limit, the CDW order parameter on high-dimensional hypercubic lattices obeys a factorization relation for long times, such that its dynamics can be reduced to the one-dimensional case. Secondly, we present numerical results from semiclassical techniques based on the truncated Wigner approximation for two spatial dimensions. A comparison with exact data obtained for a Holstein chain shows that a semiclassical treatment of both the electrons and phonons is required in order to correctly describe the phononic dynamics. This is confirmed, in addition, for a quench in the electron-phonon coupling strength.