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FEniCS Mechanics is a Python package to facilitate computational mechanics simulations. The Python library dolfin, from the FEniCS Project, is used to formulate and numerically solve the problem in variational form. The general balance laws…
We present a user-friendly software for photonic analog quantum computing with an installable MATLAB package and the graphical user interface (GUI) that allows for convenient operation without requiring programming skills. Arbitrary…
The Python package pylimer-tools is a comprehensive toolkit for computational studies of polymer networks, particularly bead-spring networks. The package provides functionality to generate polymer networks using Monte Carlo (MC) procedures…
Artificial-intelligence (AI) agent frameworks have been developed for autonomous scientific simulations, but most current agent frameworks are tailored to a single or a small set of software packages. Herein, FermiLink, a unified and…
POLEVAL provides a software toolbox for collaborative, persistent and reproducible analysis of XPS experiments. It allows to treat, analyse and visualise the results of an extended experimental campaign in a single python notebook in a…
We introduce JAX-LaB, a differentiable, Python-based Lattice Boltzmann simulation library designed for modeling multiphase and multiphysics fluid dynamics problems in hydrologic, geologic, and engineered porous media settings. The library…
This paper introduces soliton_solver, an open-source GPU-accelerated software package for the simulation and real-time visualization of topological solitons in two-dimensional non-linear field theories. The software is structured around a…
In this work, we present MOLPIPx, a versatile library designed to seamlessly integrate Permutationally Invariant Polynomials (PIPs) with modern machine learning frameworks, enabling the efficient development of linear models, neural…
When modeling complex, hierarchical, and time-dynamic systems, such as biological systems, good computational tools are essential. Current tools, while powerful, often lack comprehensive frameworks for modular model composition,…
Response functions are a fundamental aspect of physics; they represent the link between experimental observations and the underlying quantum many-body state. However, this link is often under-appreciated, as the Lehmann formalism for…
We introduce Optimistix: a nonlinear optimisation library built in JAX and Equinox. Optimistix introduces a novel, modular approach for its minimisers and least-squares solvers. This modularity relies on new practical abstractions for…
In the rapidly evolving interdisciplinary field of quantum information science and technology, a major obstacle is the need to understand advanced mathematics to solve complex problems. Current findings in educational research suggest that…
Quantum chemistry simulations on a quantum computer suffer from the overhead needed for encoding the fermionic problem in a bosonic system of qubits. By exploiting the block diagonality of a fermionic Hamiltonian, we show that the number of…
In a recent study[Phys. Rev. B 92 (2015) 125427], a hyperspherical approach has been developed to study of few-body fractional quantum Hall states. This method has been successfully applied to the exploration of few boson and fermion…
In recent years, the SUite of Nonlinear and DIfferential/ALgebraic equation Solvers (SUNDIALS) has been redesigned to better enable the use of application-specific and third-party algebraic solvers and data structures. Throughout this work,…
We present an open-source simulation framework for optically detected magnetic resonance, developed in Python. The framework allows users to construct, manipulate, and evolve multipartite quantum systems that consist of spins and electronic…
modAL is a modular active learning framework for Python, aimed to make active learning research and practice simpler. Its distinguishing features are (i) clear and modular object oriented design (ii) full compatibility with scikit-learn…
Preparing quantum many-body states on classical or quantum devices is a very challenging task that requires accounting for exponentially large Hilbert spaces. Although this complexity can be managed with exponential ans\"atze (such as in…
Many-electron problems pose some of the greatest challenges in computational science, with important applications across many fields of modern science. Fermionic quantum Monte Carlo (QMC) methods are among the most powerful approaches to…
Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion…