Transport through correlated nanoscale systems underpins the operation of quantum-dot and molecular-scale devices, yet accurate simulations of large open quantum systems remain computationally challenging as system size increases. Tensor-network methods offer a promising route past this scaling barrier by efficiently compressing quantum states. Here we extend a tensor-based solver with a jump-counting estimator that enables direct computation of steady-state electron currents from lead-induced tunneling events. We benchmark the resulting currents against the state-of-the-art master-equation solver QmeQ across a range of lead-dot and inter-dot coupling parameters and find quantitative agreement in the tractable regime. Compared with classical approaches, TJM reduces memory requirements and wall-clock time by orders of magnitude, enabling simulations of interacting quantum-dot arrays far beyond the range accessible to density-matrix-based transport solvers and systematic studies of size-dependent nonequilibrium transport in larger arrays. Our approach allow us to model quantum transport in an array of up to fifty (50) quantum dots.
Transport through correlated nanoscale systems underpins the operation of quantum-dot and molecular-scale devices, yet accurate simulations of large open quantum systems remain computationally challenging as system size increases. Tensor-network methods offer a promising route past this scaling barrier by efficiently compressing quantum states. Here we extend a tensor-based solver with a jump-counting estimator that enables direct computation of steady-state electron currents from lead-induced tunneling events. We benchmark the resulting currents against the state-of-the-art master-equation solver QmeQ across a range of lead-dot and inter-dot coupling parameters and find quantitative agreement in the tractable regime. Compared with classical approaches, TJM reduces memory requirements and wall-clock time by orders of magnitude, enabling simulations of interacting quantum-dot arrays far beyond the range accessible to density-matrix-based transport solvers and systematic studies of size-dependent nonequilibrium transport in larger arrays. Our approach allow us to model quantum transport in an array of up to fifty (50) quantum dots.
The nonequilibrium effects of dissipation and drive play a key role in an immense variety of nanoscale and mesoscale quantum systems. To understand the behaviour of open quantum systems, we need accurate methods that capture the influence of the environment on the system, while managing the exponentially large Hilbert space required to describe the system. Tensor network algorithms offer an efficient way to approach this challenge. In this thesis, we develop and apply tensor network techniques to study the dynamics and steady states of various open quantum systems. The first part of the thesis focuses on the driven dissipative many body physics in coupled cavity arrays described by Born-Markov master equations. We extend transfer matrix product operator methods to Liouvillian dynamics, and utilize them to compute dynamical correlation functions and fluorescence spectrum of an infinite coupled cavity array in 1D. We also investigate thermalization, and observe the emergence of a quasi-thermal steady state with a negative effective temperature. In another study, we use infinite projected entangled pair state (iPEPS) methods to compute steady states of coupled cavity lattices in 2D. We find that a straightforward adaptation of iPEPS to Liouvillian dynamics is unstable, contradicting a recent publication in the field. The second part investigates more general systems involving strong couplings and structured environments that induce non-Markovian dynamics. We develop a powerful time-evolving matrix product operator (TEMPO) algorithm that builds on Feynman-Vernon influence functional formalism, and uses matrix product states (MPS) to represent the temporal non-Markovian correlations efficiently. We apply TEMPO to study the localization phase transition of the spin-boson model and the dynamics of two spatially separated two-level systems coupled to a common environment. Finally, we propose the Toblerone TEMPO algorithm, which extends TEMPO to many-body systems interacting with general bosonic environments.
Predicting the properties of correlated materials and molecules often requires a many-body description that goes beyond single-particle and mean-field approximations. Tensor networks address this challenge by exploiting the entanglement structure of quantum states to construct compact, systematically improvable representations. Although developed largely for idealized model Hamiltonians, these methods are increasingly being integrated into material-specific calculations. This Perspective introduces their underlying principles and examines how network geometry, bond-dimension truncation, and approximate contraction determine the accuracy and computational reach of these approaches. We survey applications across regimes of increasing complexity, ranging from ground-state properties of quantum magnets and itinerant-fermion systems to excitation spectra, nonequilibrium dynamics, finite-temperature and open systems, and molecular electronic structure. We then examine four routes connecting these methods to real materials, including experimentally constrained models, downfolded Hamiltonians, dynamical mean-field theory with tensor network impurity solvers, and quantum embedding. Throughout, we evaluate the maturity of existing capabilities and their principal limitations, synthesizing this assessment into a practical method-selection guide. We argue that reliable materials predictions require quantifying uncertainties introduced at each stage, from constructing material-specific Hamiltonians to extracting experimentally accessible observables. Finally, we identify the algorithmic advances and reproducible computational practices needed to establish tensor networks as a routine tool for predictive materials science and quantum chemistry.
Quantum simulation offers a pathway to accurately model and understand complex molecular systems, a task often intractable using classical computational methods. However, the computational cost of simulating quantum systems, particularly those involving many particles and complex interactions, remains a significant barrier. This work presents a novel approach leveraging tensor network methods to achieve scalable quantum simulation of molecular dynamics. We demonstrate how tensor networks can efficiently represent the quantum state of a molecular system, allowing for the accurate calculation of its dynamics. The core idea is to utilize the tensor network representation to reduce the computational complexity associated with traditional quantum simulation algorithms. The presented method offers a promising route toward simulating larger and more realistic molecular systems, opening up new possibilities in fields such as drug discovery, materials science, and fundamental physics. This paper details the theoretical framework and provides a conceptual outline, emphasizing the scalability of the approach.
Tensor network methods are numerical tools and algorithms to study many-body quantum systems in and out of equilibrium, based on tailored variational wave functions. They have found significant applications in simulating lattice gauge theories that approach relevant problems in high-energy physics. Compared to Monte Carlo methods, they do not suffer from the sign problem, allowing them to explore challenging regimes such as finite chemical potentials and real-time dynamics. Further development is required to tackle fundamental challenges, such as accessing continuum limits or computations of large-scale quantum chromodynamics. This work reviews the state-of-the-art tensor network methods and discusses a possible roadmap for algorithmic development and strategies to enhance their capabilities and extend their applicability to open high-energy problems. We provide tailored estimates of the theoretical and computational resource scaling for attacking large-scale lattice gauge theories. Tensor networks are a powerful complementary approach to Monte Carlo methods for simulating lattice gauge theories, enabling access to challenging regimes such as real-time dynamics and finite-density systems. This work reviews the state of the art, outlines a roadmap for algorithmic developments, and provides resource estimates to guide large-scale applications in high-energy physics.
Tensor networks are a powerful tool for many-body ground states with limited entanglement. These methods can nonetheless fail for certain time-dependent processes-such as quantum transport or quenches-where entanglement growth is linear in time. Matrix-product-state decompositions of the resulting out-of-equilibrium states require a bond dimension that grows exponentially, imposing a hard limit on simulation timescales. However, in the case of transport, if the reservoir modes of a closed system are arranged according to their scattering structure, the entanglement growth can be made logarithmic. Here, we apply this ansatz to open systems via extended reservoirs that have explicit relaxation. This enables transport calculations that can access steady states, time dynamics and noise, and periodic driving (e.g., Floquet states). We demonstrate the approach by calculating the transport characteristics of an open, interacting system. These results open a path to scalable and numerically systematic many-body transport calculations with tensor networks.
Understanding interactions between quantum systems and their environments is crucial for developing stable quantum technologies and accurate physical models. Yet, simulating open quantum systems with non-unitary dynamics remains computationally demanding. We introduce the tensor jump method (TJM), a scalable and embarrassingly parallel algorithm for stochastically simulating large-scale open quantum systems governed by Lindbladians. The TJM extends the Monte Carlo wave function (MCWF) approach to matrix product states, employs a dynamic time-dependent variational principle (TDVP) to minimize evolution errors, and introduces a sampling MPS to reduce timestep dependence. This method scales efficiently, ensuring convergence to Lindbladian dynamics independent of system size, as demonstrated both rigorously and numerically. We showcase its utility by simulating XXX Heisenberg models with up to a thousand spins on a consumer-grade CPU. The TJM represents a significant advance in open quantum system simulation, enabling exploration of dissipative many-body dynamics and the design of more stable quantum hardware.