Repository: Freie Universität Berlin, Math Department

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

Gelß, P. and Matera, S. and Klein, R. and Schmidt, B. (2023) Quantum dynamics of coupled excitons and phonons in chain-like systems: tensor train approaches and higher-order propagators. J. Comput. Chem. . (Submitted)

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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 the efficient SLIM representation for low-rank tensor train representations of quantum-mechanical Hamiltonians, we aim at reducing the memory consumption as well as the computation costs, in order to mitigate the curse of dimensionality as much as possible. As an example, coupled excitons and phonons modeled in terms of Fröhlich-Holstein type Hamiltonians are studied here. By comparing with semi-analytical results, we demonstrate the key role of the ranks of tensor-train representations for quantum state vectors. Typically, an excellent quality of the solutions is found only when the ranks exceeds a certain value which can be very different for excitons, phonons, and coupled systems. One class of propagation schemes builds on splitting the Hamiltonian into two groups of interleaved nearest-neighbor interactions. In addition to the first order Lie-Trotter and the second order Strang-Marchuk splitting schemes, we have also implemented the 4-th order Yoshida-Neri and the 8-th order Kahan-Li symplectic compositions. Especially the latter two are demonstrated to yield very accurate results, close to machine precision. However, due to the computational costs, currently their use is restricted to rather short chains. Another class of propagators involves explicit, time-symmetrized Euler integrators for which we have also implemented higher order methods. 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 the splitting schemes.

Item Type:Article
Subjects:Mathematical and Computer Sciences > Mathematics > Applied Mathematics
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics > Geophysical Fluid Dynamics Group
ID Code:2919
Deposited By: Ulrike Eickers
Deposited On:02 Mar 2023 13:57
Last Modified:02 Mar 2023 13:57

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