Related papers: NQCDynamics.jl: A Julia Package for Nonadiabatic Q…
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…
SpiDy.jl solves the non-Markovian stochastic dynamics of interacting classical spin vectors and harmonic oscillator networks in contact with a dissipative environment. The methods implemented allow the user to include arbitrary memory…
NetworkDynamics.jl is an easy-to-use and computationally efficient package for working with heterogeneous dynamical systems on complex networks, written in Julia, a high-level, high-performance, dynamic programming language. By combining…
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to understand a plethora of photochemical and photophysical…
We present QuantumToolbox$.$jl, an open-source Julia package for simulating open quantum systems. Designed with a syntax familiar to users of QuTiP (Quantum Toolbox in Python), it harnesses Julia's high-performance ecosystem to deliver fast…
Analog Quantum Computers are promising tools for improving performance on applications such as modeling behavior of quantum materials, providing fast heuristic solutions to optimization problems, and simulating quantum systems. Due to the…
HarmonicBalance.jl is a publicly available Julia package designed to simplify and solve systems of periodic time-dependent nonlinear ordinary differential equations. Time dependence of the system parameters is treated with the harmonic…
PowerDynamics.jl is a Julia package for time-domain modeling of power grids that is specifically designed for the stability analysis of systems with high shares of renewable energies. It makes use of Julia's state-of-the-art differential…
Combustion kinetic modeling is an integral part of combustion simulation, and extensive studies have been devoted to developing both high fidelity and computationally affordable models. Despite these efforts, modeling combustion kinetics is…
PowerDynamics.jl is an Open-Source library for dynamic power grid modeling built in the latest scientific programming language, Julia. It provides all the tools necessary to analyze the dynamical stability of power grids with high share of…
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
Gaussian processes are a class of flexible nonparametric Bayesian tools that are widely used across the sciences, and in industry, to model complex data sources. Key to applying Gaussian process models is the availability of well-developed…
We present QUBO.jl, an end-to-end Julia package for working with QUBO (Quadratic Unconstrained Binary Optimization) instances. This tool aims to convert a broad range of JuMP problems for straightforward application in many physics and…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for…
FlowClass.jl is a Julia package for classifying continuous-time dynamical systems into a hierarchy of structural classes: Gradient, Gradient-like, Morse-Smale, Structurally Stable, and General. Given a vector field…
We introduce ACEpotentials.jl, a Julia-language software package that constructs interatomic potentials from quantum mechanical reference data using the Atomic Cluster Expansion (Drautz, 2019). As the latter provides a complete description…
Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framework, N$^2$AMD which employs an E(3)-equivariant deep neural…
Predicting the degradation processes of molecules over long timescales is a key aspect of industrial materials design. However, it is made computationally challenging by the need to construct large networks of chemical reactions that are…
MomentClosure.jl is a Julia package providing automated derivation of the time-evolution equations of the moments of molecule numbers for virtually any chemical reaction network using a wide range of moment closure approximations. It…