QuantumDynamics.jl: A modular approach to simulations of dynamics of open quantum systems
arXiv:2303.11781 · doi:10.1063/5.0151483
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 (10)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Advanced capabilities for materials modelling with Quantum ESPRESSO
- 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
- 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
- Removing instabilities in the hierarchical equations of motion: exact and approximate projection approaches
- Low-Temperature Quantum Fokker-Planck and Smoluchowski Equations and Their Extension to Multistate Systems