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

TL;DR

This paper introduces an algorithm for constructing optimal tree tensor network operators (TTNO) that efficiently simulate open quantum systems, enabling scalable and accurate modeling of complex quantum environments.

Contribution

It presents a method to automatically generate exact and optimal TTNO for any sum-of-product quantum operator using graph theory, improving simulation efficiency.

Findings

Linear scaling of computational cost with number of modes

Successful simulation of spin-boson model dynamics

Effective modeling of glassy phonon environments

Abstract

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.