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:2109.15104 · The Journal of Chemical Physics

Solving the time-independent Schrödinger equation for chains of coupled excitons and phonons using tensor trains

Patrick Gelß, Rupert Klein, Sebastian Matera, Burkhard Schmidt

Published Dec 28, 2021• 0 citations
arXivHTMLPDF

Abstract

We demonstrate how to apply the tensor-train format to solve the time-independent Schrödinger equation for quasi-one-dimensional excitonic chain systems with and without periodic boundary conditions. The coupled excitons and phonons are modeled by Fröhlich–Holstein type Hamiltonians with on-site and nearest-neighbor interactions only. We reduce the memory consumption as well as the computational costs significantly by employing efficient decompositions to construct low-rank tensor-train representations, thus mitigating the curse of dimensionality. In order to compute also higher quantum states, we introduce an approach that directly incorporates the Wielandt deflation technique into the alternating linear scheme for the solution of eigenproblems. Besides systems with coupled excitons and phonons, we also investigate uncoupled problems for which (semi-)analytical results exist. There, we find that in the case of homogeneous systems, the tensor-train ranks of state vectors only marginally depend on the chain length, which results in a linear growth of the storage consumption. However, the central processing unit time increases slightly faster with the chain length than the storage consumption because the alternating linear scheme adopted in our work requires more iterations to achieve convergence for longer chains and a given rank. Finally, we demonstrate that the tensor-train approach to the quantum treatment of coupled excitons and phonons makes it possible to directly tackle the phenomenon of mutual self-trapping. We are able to confirm the main results of the Davydov theory, i.e., the dependence of the wave packet width and the corresponding stabilization energy on the exciton–phonon coupling strength, although only for a certain range of that parameter. In future work, our approach will allow calculations also beyond the validity regime of that theory and/or beyond the restrictions of the Fröhlich–Holstein type Hamiltonians.

DOI
10.1063/5.0074948

Related papers

Solving the time-independent Schrödinger equation for chains of coupled excitons and phonons using tensor trains.

Patrick Gelß, Rupert Klein, Sebastian Matera +1 more

We demonstrate how to apply the tensor-train format to solve the time-independent Schrödinger equation for quasi-one-dimensional excitonic chain systems with and without periodic boundary conditions. The coupled excitons and phonons are modeled by Fröhlich-Holstein type Hamiltonians with on-site and nearest-neighbor interactions only. We reduce the memory consumption as well as the computational costs significantly by employing efficient decompositions to construct low-rank tensor-train representations, thus mitigating the curse of dimensionality. In order to compute also higher quantum states, we introduce an approach that directly incorporates the Wielandt deflation technique into the alternating linear scheme for the solution of eigenproblems. Besides systems with coupled excitons and phonons, we also investigate uncoupled problems for which (semi-)analytical results exist. There, we find that in the case of homogeneous systems, the tensor-train ranks of state vectors only marginally depend on the chain length, which results in a linear growth of the storage consumption. However, the central processing unit time increases slightly faster with the chain length than the storage consumption because the alternating linear scheme adopted in our work requires more iterations to achieve convergence for longer chains and a given rank. Finally, we demonstrate that the tensor-train approach to the quantum treatment of coupled excitons and phonons makes it possible to directly tackle the phenomenon of mutual self-trapping. We are able to confirm the main results of the Davydov theory, i.e., the dependence of the wave packet width and the corresponding stabilization energy on the exciton-phonon coupling strength, although only for a certain range of that parameter. In future work, our approach will allow calculations also beyond the validity regime of that theory and/or beyond the restrictions of the Fröhlich-Holstein type Hamiltonians.

•Jan 14, 2022•11 citations

Quantum dynamics of coupled excitons and phonons in chain-like systems: Tensor train approaches and higher-order propagators

Patrick Gelß, Sebastian Matera, Rupert Klein +1 more

We investigate tensor-train approaches to the solution of the time-dependent Schrödinger equation for chain-like quantum systems with on-site and nearest-neighbor interactions only. Using efficient low-rank tensor train representations, we aim at reducing memory consumption and computational costs. As an example, coupled excitons and phonons modeled in terms of Fröhlich-Holstein type Hamiltonians are studied here. By comparing our tensor-train-based results with semi-analytical results, we demonstrate the key role of the ranks of the quantum state vectors. Typically, an excellent quality of solutions is found only when the maximum number of ranks exceeds a certain value. One class of propagation schemes builds on splitting the Hamiltonian into two groups of interleaved nearest-neighbor interactions commutating within each of the groups. In particular, the fourth-order Yoshida-Neri and the eighth-order Kahan-Li symplectic composition yield results close to machine precision. Similar results are found for fourth and eighth order global Krylov scheme. However, the computational effort currently restricts the use of these four propagators to rather short chains, which also applies to propagators based on the time-dependent variational principle, typically used for matrix product states. Yet, another class of propagators involves explicit, time-symmetrized Euler integrators. Especially, the fourth-order variant is recommended for quantum simulations of longer chains, even though the high precision of the splitting schemes cannot be reached. Moreover, the scaling of the computational effort with the dimensions of the local Hilbert spaces is much more favorable for the differencing than for splitting or variational schemes.

The Journal of Chemical Physics•Apr 21, 2025•2 citations

Dynamical Simulations of Schrödinger's Equation via Rank-Adaptive Tensor Decompositions

N. Anders Petersson, Chase Hodges-Heilmann, Stefanie Günther

We study low-rank tensor methods for the numerical solution of Schrödinger's equation with time-independent and explicitly time-dependent Hamiltonians, motivated by large-scale simulations of many-body quantum systems and quantum computing devices subject to time-dependent control pulses. We outline the recent application of the "basis update and Galerkin" (BUG) method for tensor trains, and describe the established TDVP and TDVP-2 algorithms based on the time-dependent variational principle. For comparison, we also consider the BUG method in the Tucker format. All these approaches enable memory efficient representations of partially entangled quantum states and thereby mitigate the exponential cost of conventional state-vector formulations. The rank-adaptivity relies on the truncated singular value decomposition, in which the rank of a matrix is reduced by setting its smallest singular values to zero, based on a threshold parameter that controls the truncation error. Numerical experiments on representative time-independent and time-dependent Hamiltonian models quantify the tradeoff between accuracy and compression across methods, with particular attention to the interplay between the time-step and the truncation threshold, and how the computational effort scales with the number of sub-systems in the quantum system.

quant-pharXiv:2603.13990•Mar 17, 2026•0 citations

Quantum dynamics of coupled excitons and phonons in chain-like systems: tensor train approaches and higher-order propagators

Patrick Gelß, Sebastian Matera, Rupert Klein +1 more

We investigate tensor-train approaches to the solution of the time-dependent Schrödinger equation for chain-like quantum systems with on-site and nearest-neighbor interactions only. Using efficient low-rank tensor train representations, we aim at reducing memory consumption and computational costs. As an example, coupled excitons and phonons modeled in terms of Fröhlich-Holstein type Hamiltonians are studied here. By comparing our tensor-train based results with semi-analytical results, we demonstrate the key role of the ranks of the quantum state vectors. Typically, an excellent quality of the solutions is found only when the maximum number of ranks exceeds a certain value. One class of propagation schemes builds on splitting the Hamiltonian into two groups of interleaved nearest-neighbor interactions commutating within each of the groups. In particular, the 4-th order Yoshida-Neri and the 8-th order Kahan-Li symplectic composition yield results close to machine precision. Similar results are found for 4-th and 8-th order global Krylov scheme. However, the computational effort currently restricts the use of these four propagators to rather short chains which also applies to propagators based on the time-dependent variational principle, typically used for matrix product states. Yet another class of propagators involves explicit, time-symmetrized Euler integrators. Especially the 4-th order variant is recommended for quantum simulations of longer chains, even though the high precision of the splitting schemes cannot be reached. Moreover, the scaling of the computational effort with the dimensions of the local Hilbert spaces is much more favorable for the differencing than for splitting or variational schemes.

arXiv:2302.03568•Feb 7, 2023•1 citation

Using the Tensor-Train Approach to Solve the Ground-State Eigenproblem for Hydrogen Molecules

Alexander D. Veit, Ridgway Scott

We consider the Born--Oppenheimer approximation of the Schrödinger equation for two hydrogen atoms in the case of large separation distances. We show that the Feschbach--Schur perturbation method can be used to solve the problem for the difference between a given separation and infinite separation. This leads to a simplified problem which can be solved iteratively. We show that this iteration converges for sufficiently large separation distances and we solve the arising sequence of six-dimensional PDEs with a finite element method in combination with low-rank tensor techniques to make the computations tractable. In particular we show how the discretized problems can be represented and solved in the tensor-train format. Since the storage and computational complexity of this format scale linearly in the dimension, a very large number of grid points can be employed, which leads to accurate approximations of the ground-state energy and ground-state wavefunction. Various numerical experiments show the performance and accuracy of this method.

SIAM Journal on Scientific Computing•Jan 1, 2017•7 citations

Quantics Tensor Train for solving Gross-Pitaevskii equation

Aleix Bou-Comas, Marcin Płodzień, Luca Tagliacozzo +1 more

We present a quantum-inspired solver for the one-dimensional Gross-Pitaevskii equation in the Quantics Tensor-Train (QTT) representation. By evolving the system entirely within a low-rank tensor manifold, the method sidesteps the memory and runtime barriers that limit conventional finite-difference and spectral schemes. Two complementary algorithms are developed: an imaginary-time projector that drives the condensate toward its variational ground state and a rank-adapted fourth-order Runge-Kutta integrator for real-time dynamics. The framework captures a broad range of physical scenarios - including barrier-confined condensates, quasi-random potentials, long-range dipolar interactions, and multicomponent spinor dynamics - without leaving the compressed representation. Relative to standard discretizations, the QTT approach achieves an exponential reduction in computational resources while retaining quantitative accuracy, thereby extending the practicable regime of Gross-Pitaevskii simulations on classical hardware. These results position tensor networks as a practical bridge between high-performance classical computing and prospective quantum hardware for the numerical treatment of nonlinear Schrodinger-type partial differential equations.

arXiv:2507.03134•Jul 3, 2025•0 citations
We demonstrate how to apply the tensor-train format to solve the time-independent Schrödinger equation for quasi-one-dimensional excitonic chain systems with and without periodic boundary conditions. The coupled excitons and phonons are modeled by Fröhlich–Holstein type Hamiltonians with on-site and nearest-neighbor interactions only. We reduce the memory consumption as well as the computational costs significantly by employing efficient decompositions to construct low-rank tensor-train representations, thus mitigating the curse of dimensionality. In order to compute also higher quantum states, we introduce an approach that directly incorporates the Wielandt deflation technique into the alternating linear scheme for the solution of eigenproblems. Besides systems with coupled excitons and phonons, we also investigate uncoupled problems for which (semi-)analytical results exist. There, we find that in the case of homogeneous systems, the tensor-train ranks of state vectors only marginally depend on the chain length, which results in a linear growth of the storage consumption. However, the central processing unit time increases slightly faster with the chain length than the storage consumption because the alternating linear scheme adopted in our work requires more iterations to achieve convergence for longer chains and a given rank. Finally, we demonstrate that the tensor-train approach to the quantum treatment of coupled excitons and phonons makes it possible to directly tackle the phenomenon of mutual self-trapping. We are able to confirm the main results of the Davydov theory, i.e., the dependence of the wave packet width and the corresponding stabilization energy on the exciton–phonon coupling strength, although only for a certain range of that parameter. In future work, our approach will allow calculations also beyond the validity regime of that theory and/or beyond the restrictions of the Fröhlich–Holstein type Hamiltonians.
We demonstrate how to apply the tensor-train format to solve the time-independent Schrödinger equation for quasi-one-dimensional excitonic chain systems with and without periodic boundary conditions. The coupled excitons and phonons are modeled by Fröhlich-Holstein type Hamiltonians with on-site and nearest-neighbor interactions only. We reduce the memory consumption as well as the computational costs significantly by employing efficient decompositions to construct low-rank tensor-train representations, thus mitigating the curse of dimensionality. In order to compute also higher quantum states, we introduce an approach that directly incorporates the Wielandt deflation technique into the alternating linear scheme for the solution of eigenproblems. Besides systems with coupled excitons and phonons, we also investigate uncoupled problems for which (semi-)analytical results exist. There, we find that in the case of homogeneous systems, the tensor-train ranks of state vectors only marginally depend on the chain length, which results in a linear growth of the storage consumption. However, the central processing unit time increases slightly faster with the chain length than the storage consumption because the alternating linear scheme adopted in our work requires more iterations to achieve convergence for longer chains and a given rank. Finally, we demonstrate that the tensor-train approach to the quantum treatment of coupled excitons and phonons makes it possible to directly tackle the phenomenon of mutual self-trapping. We are able to confirm the main results of the Davydov theory, i.e., the dependence of the wave packet width and the corresponding stabilization energy on the exciton-phonon coupling strength, although only for a certain range of that parameter. In future work, our approach will allow calculations also beyond the validity regime of that theory and/or beyond the restrictions of the Fröhlich-Holstein type Hamiltonians.
We investigate tensor-train approaches to the solution of the time-dependent Schrödinger equation for chain-like quantum systems with on-site and nearest-neighbor interactions only. Using efficient low-rank tensor train representations, we aim at reducing memory consumption and computational costs. As an example, coupled excitons and phonons modeled in terms of Fröhlich-Holstein type Hamiltonians are studied here. By comparing our tensor-train-based results with semi-analytical results, we demonstrate the key role of the ranks of the quantum state vectors. Typically, an excellent quality of solutions is found only when the maximum number of ranks exceeds a certain value. One class of propagation schemes builds on splitting the Hamiltonian into two groups of interleaved nearest-neighbor interactions commutating within each of the groups. In particular, the fourth-order Yoshida-Neri and the eighth-order Kahan-Li symplectic composition yield results close to machine precision. Similar results are found for fourth and eighth order global Krylov scheme. However, the computational effort currently restricts the use of these four propagators to rather short chains, which also applies to propagators based on the time-dependent variational principle, typically used for matrix product states. Yet, another class of propagators involves explicit, time-symmetrized Euler integrators. Especially, the fourth-order variant is recommended for quantum simulations of longer chains, even though the high precision of the splitting schemes cannot be reached. Moreover, the scaling of the computational effort with the dimensions of the local Hilbert spaces is much more favorable for the differencing than for splitting or variational schemes.
We study low-rank tensor methods for the numerical solution of Schrödinger's equation with time-independent and explicitly time-dependent Hamiltonians, motivated by large-scale simulations of many-body quantum systems and quantum computing devices subject to time-dependent control pulses. We outline the recent application of the "basis update and Galerkin" (BUG) method for tensor trains, and describe the established TDVP and TDVP-2 algorithms based on the time-dependent variational principle. For comparison, we also consider the BUG method in the Tucker format. All these approaches enable memory efficient representations of partially entangled quantum states and thereby mitigate the exponential cost of conventional state-vector formulations. The rank-adaptivity relies on the truncated singular value decomposition, in which the rank of a matrix is reduced by setting its smallest singular values to zero, based on a threshold parameter that controls the truncation error. Numerical experiments on representative time-independent and time-dependent Hamiltonian models quantify the tradeoff between accuracy and compression across methods, with particular attention to the interplay between the time-step and the truncation threshold, and how the computational effort scales with the number of sub-systems in the quantum system.
We investigate tensor-train approaches to the solution of the time-dependent Schrödinger equation for chain-like quantum systems with on-site and nearest-neighbor interactions only. Using efficient low-rank tensor train representations, we aim at reducing memory consumption and computational costs. As an example, coupled excitons and phonons modeled in terms of Fröhlich-Holstein type Hamiltonians are studied here. By comparing our tensor-train based results with semi-analytical results, we demonstrate the key role of the ranks of the quantum state vectors. Typically, an excellent quality of the solutions is found only when the maximum number of ranks exceeds a certain value. One class of propagation schemes builds on splitting the Hamiltonian into two groups of interleaved nearest-neighbor interactions commutating within each of the groups. In particular, the 4-th order Yoshida-Neri and the 8-th order Kahan-Li symplectic composition yield results close to machine precision. Similar results are found for 4-th and 8-th order global Krylov scheme. However, the computational effort currently restricts the use of these four propagators to rather short chains which also applies to propagators based on the time-dependent variational principle, typically used for matrix product states. Yet another class of propagators involves explicit, time-symmetrized Euler integrators. Especially the 4-th order variant is recommended for quantum simulations of longer chains, even though the high precision of the splitting schemes cannot be reached. Moreover, the scaling of the computational effort with the dimensions of the local Hilbert spaces is much more favorable for the differencing than for splitting or variational schemes.
We consider the Born--Oppenheimer approximation of the Schrödinger equation for two hydrogen atoms in the case of large separation distances. We show that the Feschbach--Schur perturbation method can be used to solve the problem for the difference between a given separation and infinite separation. This leads to a simplified problem which can be solved iteratively. We show that this iteration converges for sufficiently large separation distances and we solve the arising sequence of six-dimensional PDEs with a finite element method in combination with low-rank tensor techniques to make the computations tractable. In particular we show how the discretized problems can be represented and solved in the tensor-train format. Since the storage and computational complexity of this format scale linearly in the dimension, a very large number of grid points can be employed, which leads to accurate approximations of the ground-state energy and ground-state wavefunction. Various numerical experiments show the performance and accuracy of this method.
We present a quantum-inspired solver for the one-dimensional Gross-Pitaevskii equation in the Quantics Tensor-Train (QTT) representation. By evolving the system entirely within a low-rank tensor manifold, the method sidesteps the memory and runtime barriers that limit conventional finite-difference and spectral schemes. Two complementary algorithms are developed: an imaginary-time projector that drives the condensate toward its variational ground state and a rank-adapted fourth-order Runge-Kutta integrator for real-time dynamics. The framework captures a broad range of physical scenarios - including barrier-confined condensates, quasi-random potentials, long-range dipolar interactions, and multicomponent spinor dynamics - without leaving the compressed representation. Relative to standard discretizations, the QTT approach achieves an exponential reduction in computational resources while retaining quantitative accuracy, thereby extending the practicable regime of Gross-Pitaevskii simulations on classical hardware. These results position tensor networks as a practical bridge between high-performance classical computing and prospective quantum hardware for the numerical treatment of nonlinear Schrodinger-type partial differential equations.