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This article presents updates to lifex [Africa, SoftwareX (2022)], a C++ library for high-performance finite element simulations of multiphysics, multiscale and multidomain problems. In this release, we introduce an additional intergrid…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
Recent advances in neural network quantum states (NQS) have enabled high-accuracy predictions for complex quantum many-body systems such as strongly correlated electron systems. However, the computational cost remains prohibitive, making…
The Message Queue (MQ) architecture is an asynchronous communication scheme that provides an attractive solution for certain scenarios in a distributed computing model. The introduction of MQ as an intermediate component in-between the…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
We present the ALPS (Algorithms and Libraries for Physics Simulations) project, an international open source software project to develop libraries and application programs for the simulation of strongly correlated quantum lattice models…
Quantum computing is a disruptive technology with the potential to transform various fields. It has predicted abilities to solve complex computational problems beyond the reach of classical computers. However, developing quantum software…
Quantum computing is fast evolving as a technology due to recent advances in hardware, software, as well as the development of promising applications. To use this technology for solving specific problems, a suitable quantum algorithm has to…
We present a framework for efficiently performing Monte Carlo wave-function simulations in cavity QED with moving particles. It relies heavily on the object-oriented programming paradigm as realised in C++, and is extensible and applicable…
Learning exchange correlation functionals, used in quantum chemistry calculations, from data has become increasingly important in recent years, but training such a functional requires sophisticated software infrastructure. For this reason,…
Massively parallel Fourier transforms are widely used in computational sciences, and specifically in computational fluid dynamics which involves unbounded Poisson problems. In practice the latter is usually the most time-consuming operation…
We introduce small-text, an easy-to-use active learning library, which offers pool-based active learning for single- and multi-label text classification in Python. It features numerous pre-implemented state-of-the-art query strategies,…
We propose a runtime architecture that can be used in the development of a quantum programming language and its programming environment. The proposed runtime architecture enables dynamic interaction between classical and quantum data…
This paper presents LIBTwinSVM, a free, efficient, and open source library for Twin Support Vector Machines (TSVMs). Our library provides a set of useful functionalities such as fast TSVMs estimators, model selection, visualization, a…
Understanding frictional phenomena is a fascinating fundamental problem with huge potential impact on energy saving. Such an understanding requires monitoring what happens at the sliding buried interface, which is almost inaccessible by…
Hybrid quantum-classical algorithms have drawn much attention because of their potential to realize the "quantum advantage" in noisy, intermediate-scale quantum (NISQ) devices. Here we introduce QRunes, a cross-platform quantum language for…
QmeQ is an open-source Python package for numerical modeling of transport through quantum dot devices with strong electron-electron interactions using various approximate master equation approaches. The package provides a framework for…
TorchOptics is an open-source Python library for differentiable Fourier optics simulations, developed using PyTorch to enable GPU-accelerated tensor computations and automatic differentiation. It provides a comprehensive framework for…
Advances in quantum information science (QIS) are providing transformative insights into the complexity of quantum many-body systems, potentially defining new frontiers in nuclear and high-energy physics. This review explores how…
Most particle induced X-ray emission (PIXE) data analysis codes are not focused on handling multilayered samples. We have developed an open-source library called "LibCPIXE", for PIXE data analysis. It is written in standard C and implements…