QuantumDynamics.jl: A modular approach to simulations of dynamics of open quantum systems

Abstract

Simulation of non-adiabatic dynamics of a quantum system coupled to dissipative environments poses significant challenges. New sophisticated methods are regularly being developed with an eye towards moving to larger systems and more complicated description of solvents. Many of these methods, however, are quite difficult to implement and debug. Furthermore, trying to make the individual algorithms work together through a modular application programming interface (API) can be quite difficult. We present a new, open-source software framework, QuantumDynamics.jl, designed to address these challenges. It provides implementations of a variety of perturbative and non-perturbative methods for simulating the dynamics of these sytems. Most prominently, QuantumDynamics.jl supports hierarchical equations of motion and the family of methods based on path integrals. Effort has been made to ensure maximum compatibility of interface between the various methods. Additionally, QuantumDynamics.jl, being built on a high-level programming language, brings a host of modern features to explorations of systems such as usage of Jupyter notebooks and high level plotting for exploration of systems, possibility of leveraging high-performance machine learning libraries for further development. Thus, while the built-in methods can be used as end-points in themselves, the package provides an integrated platform for experimentation, exploration, and method development.

17 pages, 9 figures

References in corpus (15)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
• The density-matrix renormalization group in the age of matrix product states
• QuTiP 2: A Python framework for the dynamics of open quantum systems
• Real time evolution using the density matrix renormalization group
• The ITensor Software Library for Tensor Network Calculations
• NWChem: Past, Present, and Future
• Perspective: Numerically "exact" approach to open quantum dynamics: The hierarchical equations of motion (HEOM)
• Reduced hierarchical equations of motion in real and imaginary time: Correlated initial states and thermodynamic quantities
• Generalization of the hierarchical equations of motion theory for efficient calculations with arbitrary correlation functions
• Removing instabilities in the hierarchical equations of motion: exact and approximate projection approaches
• A Multisite Decomposition of the Tensor Network Path Integrals
• Low-Temperature Quantum Fokker-Planck and Smoluchowski Equations and Their Extension to Multistate Systems
• Bound state dynamics in the long-range spin-$\frac{1}{2}$ XXZ model

Cited by in corpus (12)

• OQuPy: A Python package to efficiently simulate non-Markovian open quantum systems with process tensors
• Tree tensor network hierarchical equations of motion based on time-dependent variational principle for efficient open quantum dynamics in structured thermal environments
• Real-Time Simulation of Open Quantum Spin Chains with Inchworm Method
• Quantum correlation functions through tensor network path integral
• Impact of Spatial Inhomogeneity on Excitation Energy Transport in the Fenna-Matthews-Olson Complex
• (Thermo-)dynamics of the spin-boson model in the weak coupling regime: Application as a quantum battery
• Path integral Lindblad master equation through transfer tensor method & the generalized quantum master equation
• Impact of Loss Mechanisms on Linear Spectra of Excitonic and Polaritonic Aggregates
• A Davydov Ansatz approach to accurate system-bath dynamics in the presence of multiple baths with distinct temperatures
• A Non-Hermitian State-to-State Analysis of Transport in Aggregates with Multiple Endpoints
• Adaptive Kink Filtration: Achieving Asymptotic Size-Independence of Path Integral Simulations Utilizing the Locality of Interactions
• Process Tensor Approaches to Non-Markovian Quantum Dynamics