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

arXiv:2502.04500

Lattice stitching by eigenvector continuation for Holstein polaron

Elham Torabian, Roman V. Krems

Published Feb 6, 2025• 0 citations
arXivHTMLPDF

Abstract

Simulations of lattice particle - phonon systems are fundamentally restricted by the exponential growth of the number of quantum states with the lattice size. Here, we demonstrate an algorithm that constructs the lowest eigenvalue and eigenvector for the Holstein model in extended lattices from eigenvalue problems for small, independent lattice segments. This leads to exponential reduction of the computational Hilbert space and allows applications of variational quantum algorithms to particle - phonon interactions in large lattices. We illustrate that the ground state of the Holstein polaron in the entire range of electron - phonon coupling, from weak to strong, and the lowest phonon frequency ($ω/t = 0.1$) considered by numerical calculations to date can be obtained from a sequence of up to four-site problems. When combined with quantum algorithms, the present approach leads to a dramatic reduction of required quantum resources. We show that the ground state of the Holstein polaron in a lattice with 100 sites and 32 site phonons can be computed by a variational quantum eigensolver with 11 qubits.

DOI
10.48550/arxiv.2502.04500

Related papers

Electron-Phonon Systems on a Universal Quantum Computer

Alexandru Macridin, Panagiotis Spentzouris, James Frederick Amundson +1 more

We present an algorithm that extends existing quantum algorithms for simulating fermion systems in quantum chemistry and condensed matter physics to include bosons in general and phonons in particular. We introduce a qubit representation for the low-energy subspace of phonons which allows an efficient simulation of the evolution operator of the electron-phonon systems. As a consequence of the Nyquist-Shannon sampling theorem, the phonons are represented with exponential accuracy on a discretized Hilbert space with a size that increases linearly with the cutoff of the maximum phonon number. The additional number of qubits required by the presence of phonons scales linearly with the size of the system. The additional circuit depth is constant for systems with finite-range electron-phonon and phonon-phonon interactions and linear for long-range electron-phonon interactions. Our algorithm for a Holstein polaron problem was implemented on an Atos quantum learning machine quantum simulator employing the quantum phase estimation method. The energy and the phonon number distribution of the polaron state agree with exact diagonalization results for weak, intermediate, and strong electron-phonon coupling regimes.

arXiv:1802.07347•Physical Review Letters•Sep 12, 2018•124 citations

Polarons and bipolarons in strongly interacting electron-phonon systems

Gerhard Wellein, Heinrich Röder, Holger Fehske

The Holstein Hubbard and Holstein t-J models are studied for a wide range of phonon frequencies, electron-electron, and electron-phonon interaction strengths on finite lattices with up to ten sites by means of direct Lanczos diagonalization. Previously the necessary truncation of the phononic Hilbert space caused serious limitations to either very small systems (four or even two sites) or to weak electron-phonon coupling, in particular in the adiabatic regime. Using parallel computers we were able to investigate the transition from ``large'' to ``small'' polarons in detail. By resolving the low-lying eigenstates of the Hamiltonian and by calculating the spectral function, we can identify a polaron band in the strong-coupling case, whose dispersion deviates from the free-particle dispersion at low and intermediate phonon frequencies. For two electrons (holes) we establish the existence of bipolaronic states and discuss the formation of a bipolaron band. For the two-dimensional Holstein t-J model, we demonstrate that the formation of hole polarons is favored by strong Coulomb correlations. Analyzing hole-hole correlation functions, we find that hole binding is enhanced as a dynamical effect of the electron-phonon interaction. \textcopyright{} 1996 The American Physical Society.

arXiv:cond-mat/9512143•Physical review. B, Condensed matter•Apr 15, 1996•163 citations

Self-trapping problem of electrons or excitons in one dimension

Gerhard Wellein, Holger Fehske

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.

arXiv:cond-mat/9712238•Physical review. B, Condensed matter•Sep 1, 1998•101 citations

New QMC and Polaron Approaches to the Holstein model

Martin Hohenadler, Hans Gerd Evertz, Wolfgang von der Linden

Based on the canonical Lang-Firsov transformation of the Hamiltonian we develop a very efficient Quantum Monte Carlo algorithm for the Holstein model with one electron. Separation of the fermionic degrees of freedom by a reweighting of the probability distribution leads to a dramatic reduction in computational effort. A principle component representation of the phonon degrees of freedom allows to sample completely uncorrelated phonon configurations. The combination of these elements enables us to perform efficient simulations for a wide range of temperature, phonon frequency and electron-phonon coupling on clusters large enough to avoid finite-size effects. The algorithm is tested in one dimension and the data are compared with exact-diagonalization results and with existing work. Moreover, the new ideas presented here can also be applied to the many-electron case. In the one-electron limit the physics of the Holstein model can be described by a simple variational approach.

Physical Review B•Jan 1, 2003•0 citations

Holstein polaron

J. Bonča, S. A. Trugman, I. Batistić

We describe a variational method to solve the Holstein model for an electron coupled to dynamical, quantum phonons on an infinite lattice. The variational space can be systematically expanded to achieve high accuracy with modest computational resources (12-digit accuracy for the one-dimensional polaron energy at intermediate coupling). We compute ground-state and low-lying excited-state properties of the model at continuous values of the wave vector k in essentially all parameter regimes. Our results for the polaron energy band, effective mass, and correlation functions compare favorably with those of other numerical techniques, including the density-matrix renormalization-group technique, the global-local method, and the exact diagonalization technique. We find a phase transition for the first excited state between a bound and unbound system of a polaron and an additional phonon excitation. The phase transition is also treated in strong-coupling perturbation theory.

arXiv:cond-mat/9812252•Physical review. B, Condensed matter•Jul 15, 1999•281 citations

Density-matrix renormalization-group study of the polaron problem in the Holstein model

Eric Jeckelmann, Steven R. White

We propose a density-matrix renormalization-group (DMRG) approach to study lattices including bosons. The key to the approach is an exact mapping of a boson site containing ${2}^{N}$ states to $N$ pseudosites, each with 2 states. The pseudosites can be viewed as the binary digits of a boson level. We apply the pseudosite DMRG method to the polaron problem in the one- and two-dimensional Holstein models. Ground-state results are presented for a wide range of electron-phonon coupling strengths and phonon frequencies on lattices large enough (up to 80 sites in one dimension and up to $20\ifmmode\times\else\texttimes\fi{}20$ sites in two dimensions) to eliminate finite-size effects, with up to 128 phonon states per phonon mode. We find a smooth but quite abrupt crossover from a quasi-free-electron ground state with a slightly renormalized mass at weak electron-phonon coupling to a polaronic ground state with a large effective mass at strong coupling, in agreement with previous studies.

arXiv:cond-mat/9710058•Physical review. B, Condensed matter•Mar 15, 1998•244 citations
Simulations of lattice particle - phonon systems are fundamentally restricted by the exponential growth of the number of quantum states with the lattice size. Here, we demonstrate an algorithm that constructs the lowest eigenvalue and eigenvector for the Holstein model in extended lattices from eigenvalue problems for small, independent lattice segments. This leads to exponential reduction of the computational Hilbert space and allows applications of variational quantum algorithms to particle - phonon interactions in large lattices. We illustrate that the ground state of the Holstein polaron in the entire range of electron - phonon coupling, from weak to strong, and the lowest phonon frequency (ω/t=0.1ω/t = 0.1ω/t=0.1) considered by numerical calculations to date can be obtained from a sequence of up to four-site problems. When combined with quantum algorithms, the present approach leads to a dramatic reduction of required quantum resources. We show that the ground state of the Holstein polaron in a lattice with 100 sites and 32 site phonons can be computed by a variational quantum eigensolver with 11 qubits.
We present an algorithm that extends existing quantum algorithms for simulating fermion systems in quantum chemistry and condensed matter physics to include bosons in general and phonons in particular. We introduce a qubit representation for the low-energy subspace of phonons which allows an efficient simulation of the evolution operator of the electron-phonon systems. As a consequence of the Nyquist-Shannon sampling theorem, the phonons are represented with exponential accuracy on a discretized Hilbert space with a size that increases linearly with the cutoff of the maximum phonon number. The additional number of qubits required by the presence of phonons scales linearly with the size of the system. The additional circuit depth is constant for systems with finite-range electron-phonon and phonon-phonon interactions and linear for long-range electron-phonon interactions. Our algorithm for a Holstein polaron problem was implemented on an Atos quantum learning machine quantum simulator employing the quantum phase estimation method. The energy and the phonon number distribution of the polaron state agree with exact diagonalization results for weak, intermediate, and strong electron-phonon coupling regimes.
The Holstein Hubbard and Holstein t-J models are studied for a wide range of phonon frequencies, electron-electron, and electron-phonon interaction strengths on finite lattices with up to ten sites by means of direct Lanczos diagonalization. Previously the necessary truncation of the phononic Hilbert space caused serious limitations to either very small systems (four or even two sites) or to weak electron-phonon coupling, in particular in the adiabatic regime. Using parallel computers we were able to investigate the transition from ``large'' to ``small'' polarons in detail. By resolving the low-lying eigenstates of the Hamiltonian and by calculating the spectral function, we can identify a polaron band in the strong-coupling case, whose dispersion deviates from the free-particle dispersion at low and intermediate phonon frequencies. For two electrons (holes) we establish the existence of bipolaronic states and discuss the formation of a bipolaron band. For the two-dimensional Holstein t-J model, we demonstrate that the formation of hole polarons is favored by strong Coulomb correlations. Analyzing hole-hole correlation functions, we find that hole binding is enhanced as a dynamical effect of the electron-phonon interaction. \textcopyright{} 1996 The American Physical Society.
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.
Based on the canonical Lang-Firsov transformation of the Hamiltonian we develop a very efficient Quantum Monte Carlo algorithm for the Holstein model with one electron. Separation of the fermionic degrees of freedom by a reweighting of the probability distribution leads to a dramatic reduction in computational effort. A principle component representation of the phonon degrees of freedom allows to sample completely uncorrelated phonon configurations. The combination of these elements enables us to perform efficient simulations for a wide range of temperature, phonon frequency and electron-phonon coupling on clusters large enough to avoid finite-size effects. The algorithm is tested in one dimension and the data are compared with exact-diagonalization results and with existing work. Moreover, the new ideas presented here can also be applied to the many-electron case. In the one-electron limit the physics of the Holstein model can be described by a simple variational approach.
We describe a variational method to solve the Holstein model for an electron coupled to dynamical, quantum phonons on an infinite lattice. The variational space can be systematically expanded to achieve high accuracy with modest computational resources (12-digit accuracy for the one-dimensional polaron energy at intermediate coupling). We compute ground-state and low-lying excited-state properties of the model at continuous values of the wave vector k in essentially all parameter regimes. Our results for the polaron energy band, effective mass, and correlation functions compare favorably with those of other numerical techniques, including the density-matrix renormalization-group technique, the global-local method, and the exact diagonalization technique. We find a phase transition for the first excited state between a bound and unbound system of a polaron and an additional phonon excitation. The phase transition is also treated in strong-coupling perturbation theory.
We propose a density-matrix renormalization-group (DMRG) approach to study lattices including bosons. The key to the approach is an exact mapping of a boson site containing 2N{2}^{N}2N states to NNN pseudosites, each with 2 states. The pseudosites can be viewed as the binary digits of a boson level. We apply the pseudosite DMRG method to the polaron problem in the one- and two-dimensional Holstein models. Ground-state results are presented for a wide range of electron-phonon coupling strengths and phonon frequencies on lattices large enough (up to 80 sites in one dimension and up to $20\ifmmode\times\else\texttimes\fi{}20$ sites in two dimensions) to eliminate finite-size effects, with up to 128 phonon states per phonon mode. We find a smooth but quite abrupt crossover from a quasi-free-electron ground state with a slightly renormalized mass at weak electron-phonon coupling to a polaronic ground state with a large effective mass at strong coupling, in agreement with previous studies.