Optimal Tree Tensor Network Operators for Tensor Network Simulations: Applications to Open Quantum Systems

Tree tensor network states (TTNS) decompose the system wavefunction to the product of low-rank tensors based on the tree topology, serving as the foundation of the multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) method. In this work, we present an algorithm that automatically const...

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Bibliographic Details
Published in:arXiv.org 2024-08
Main Authors: Li, Weitang, Ren, Jiajun, Yang, Hengrui, Wang, Haobin, Shuai, Zhigang
Format: Article
Language:English
Subjects:
Algorithms
Charge transport
Computational efficiency
Graph theory
Multilayers
Operators
Spin dynamics
Temperature effects
Tensors
Topology
Wave functions
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Summary:Tree tensor network states (TTNS) decompose the system wavefunction to the product of low-rank tensors based on the tree topology, serving as the foundation of the multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) method. In this work, we present an algorithm that automatically constructs the optimal and exact tree tensor network operators (TTNO) for any sum-of-product symbolic quantum operator.The construction is based on the minimum vertex cover of a bipartite graph. With the optimal TTNO, we simulate open quantum systems such as spin relaxation dynamics in the spin-boson model and charge transport in molecular junctions. In these simulations, the environment is treated as discrete modes and its wavefunction is evolved on equal footing with the system. We employ the Cole-Davidson spectral density to model the glassy phonon environment, and incorporate temperature effects via thermo field dynamics. Our results show that the computational cost scales linearly with the number of discretized modes, demonstrating the efficiency of our approach.
ISSN:2331-8422
DOI:10.48550/arxiv.2407.13098