arXiv:2512.10899 · Physical review. B./Physical review. B
Hybrid quantum-classical matrix-product state and Lanczos methods for electron-phonon systems with strong electronic correlations: Application to disordered systems coupled to Einstein phonons
Heiko Georg Menzler, Suman Mondal, Fabian Heidrich-Meisner
cond-mat.str-elcond-mat.dis-nnquant-phSubmitted Dec 11, 2025• Announced Dec 12, 2025• 3 citations• Revised Apr 13, 2026 (v3)
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.
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.
In this thesis, I investigate the transport and dynamical properties of electron-phonon coupled systems using numerical methods. I focus on the one-dimensional Holstein model, which incorporates both polaron and charge density wave (CDW) physics, and use matrix-product-state-based algorithms. In the first part, I present work where we combine purification with local basis optimization to study the finite-temperature properties of the model. This gives access to polaron spectral functions, polaron and bipolaron optical conductivity, and the energy-transport coefficient at finite filling. The second part focuses on the Holstein model coupled to two tight-binding leads. There, we investigate how current is transported through the structure and how CDW states break down. In the last part, we analyze the spread of an electron in a lattice and the decay of CDWs. We aim to understand if a full quantum mechanical treatment of the phonons is necessary or if trajectory-based algorithms are applicable.
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.
Interactions between electrons and phonons play a crucial role in quantum materials. Yet, there is no universal method that would simultaneously accurately account for strong electron-phonon interactions and electronic correlations. By combining methods of the variational quantum eigensolver and the variational non-Gaussian solver, we develop a hybrid quantum-classical algorithm suitable for this type of correlated systems. This hybrid method tackles systems with arbitrarily strong electron-phonon coupling without increasing the number of required qubits and quantum gates, as compared to purely electronic models. We benchmark the new method by applying it to the paradigmatic Hubbard-Holstein model at half filling, and show that it correctly captures the competition between charge density wave and antiferromagnetic phases, quantitatively consistent with exact diagonalization.
In this dissertation a newly developed numerical method is presented, which is optimized for the time evolution of one-dimensional lattice systems with large local Hilbert spaces. This method extends the time-evolving block-decimation (TEBD) to include a local basis optimization (LBO), which has already been successfully combined with ground state methods. The algorithm is based on matrix product states (MPS), which can represent the quantum state of a one-dimensional chain in most cases with a number of parameters, that is not exponentially increasing with the chain length. The LBO causes a reduction of the simulation times that is linear in the bond dimension of the MPS. To demonstrate the advantages of this method, we apply the TEBD-LBO to electron-phonon (e-p) systems. In this thesis these are described by the Holstein model, which goes beyond semi-classical approximations and covers the full quantum statistics of the phonons. The understanding of the nonequilibrium dynamics of charge carriers coupled to lattice vibrations is of great importance for research areas like transport through quasi one-dimensional conductors, photo-generated phase transitions and time-resolved spectroscopy. First, the energy transfer from a highly excited electron to the phononic degrees of freedom on a small chain is studied. In the various parameter regimes different types of relaxation occur. In any case, after a certain time the system reaches a state, where on average no energy is exchanged between the electron and phonons. This can either mean a constant kinetic energy or oscillations with a constant amplitude and frequency. Next, long perfectly conducting leads without coupling to phonons were attached on both sides of the small chain. In the left lead an electron with density distribution in the shape of a Gaussian wave packet is injected with momentum towards the e-p coupled structure in the middle. This structure acts as an impurity in an otherwise perfectly conducting chain. The investigation shows resonance effects in the transmission and reflection at this impurity. Further, the electron can transfer a part of its energy permanently to the phonons, which results in a reduction of the velocity. Finally, two mechanisms are presented that lead to self-trapping of the electron on the e-p coupled structure.
Abstract Interactions between electrons and phonons play a crucial role in quantum materials. Yet, there is no universal method that would simultaneously accurately account for strong electron-phonon interactions and electronic correlations. By combining methods of the variational quantum eigensolver and the variational non-Gaussian solver, we develop a hybrid quantum-classical algorithm suitable for this type of correlated systems. This hybrid method tackles systems with arbitrarily strong electron-phonon coupling without increasing the number of required qubits and quantum gates, as compared to purely electronic models. We benchmark our method by applying it to the paradigmatic Hubbard-Holstein model at half filling, and show that it correctly captures the competition between charge density wave and antiferromagnetic phases, quantitatively consistent with exact diagonalization.
We develop a variational Monte Carlo (VMC) method for electron-phonon coupled systems. The VMC method has been extensively used for investigating strongly correlated electrons over the last decades. However, its applications to electron-phonon coupled systems have been severely restricted because of its large Hilbert space. Here, we propose a variational wave function with a large number of variational parameters, which is suitable and tractable for systems with electron-phonon coupling. In the proposed wave function, we implement an unexplored electron-phonon correlation factor, which takes into account the effect of the entanglement between electrons and phonons. The method is applied to systems with diagonal electron-phonon interactions, i.e., interactions between charge densities and lattice displacements (phonons). As benchmarks, we compare VMC results with previous results obtained by the exact diagonalization, the Green function Monte Carlo method and the density matrix renormalization group for the Holstein and Holstein-Hubbard model. From these benchmarks, we show that the present method offers an efficient way to treat strongly coupled electron-phonon systems.