相关论文: PCMSolver: an Open-Source Library for Solvation Mo…

ESPResSo 4.0 is an extensible simulation package for research on soft matter. This versatile molecular dynamics program was originally developed for coarse-grained simulations of charged systems Limbach et al., Comput. Phys. Commun. 174,…

This paper presents uniGasFoam, an open-source particle-based solver for multiscale rarefied gas flow simulations, which has been developed within the well-established OpenFOAM framework, and is an extension of the direct simulation Monte…

Constraint Programming (CP) is a useful technology for modeling and solving combinatorial constrained problems. On the one hand, on can use a library like PyCSP3 for easily modeling problems arising in various application fields (e.g.,…

For quantum computing (QC) to emerge as a practically indispensable computational tool, there is a need for quantum protocols with an end-to-end practical applications -- in this instance, fluid dynamics. We debut here a high performance…

Quantum computing promises to speed up some of the most challenging problems in science and engineering. Quantum algorithms have been proposed showing theoretical advantages in applications ranging from chemistry to logistics optimization.…

One of the most important challenges in the field of software code audit is the presence of vulnerabilities in software source code. These flaws are highly likely ex-ploited and lead to system compromise, data leakage, or denial of…

Continuous-Variable (CV) devices are a promising platform for demonstrating large-scale quantum information protocols. In this framework, we define a general quantum computational model based on a CV hardware. It consists of vacuum input…

The Exascale Computing Project (ECP) is invested in co-design to assure that key applications are ready for exascale computing. Within ECP, the Co-design Center for Particle Applications (CoPA) is addressing challenges faced by…

The recent evolution of software and hardware technologies is leading to a renewed computational interest in Particle-In-Cell (PIC) methods such as the Material Point Method (MPM). Indeed, provided some critical aspects are properly…

Recent advances in machine learning (ML) have accelerated progress in calibrating and operating quantum dot (QD) devices. However, most ML approaches rely on access to large, representative datasets designed to capture the full spectrum of…

Electrochemistry workflows utilize various instruments and computing systems to execute workflows consisting of electrocatalyst synthesis, testing and evaluation tasks. The heterogeneity of the software and hardware of these ecosystems…

The accurate computation of ground and excited states of many-fermion quantum systems is one of the most consequential, contemporary challenges in the physical and computational sciences whose solution stands to benefit significantly from…

Quantum algorithms to integrate nonlinear PDEs governing flow problems are challenging to discover but critical to enhancing the practical usefulness of quantum computing. We present here a near-optimal, robust, and end-to-end quantum…

Machine learning algorithms must be able to efficiently cope with massive data sets. Therefore, they have to scale well on any modern system and be able to exploit the computing power of accelerators independent of their vendor. In the…

In recent times, quantum reservoir computing has emerged as a potential resource for time series prediction. Hence, there is a need for a flexible framework to test quantum circuits as nonlinear dynamical systems. We have developed a…

Developing devices that can reliably and accurately demonstrate the principles of superposition and entanglement is an on-going challenge for the quantum computing community. Modeling and simulation offer attractive means of testing early…

This paper introduces ChemGen, a software package that uses code generation to integrate multispecies thermodynamics and chemical kinetics into C+-based computational physics codes. ChemGen aims to make chemical kinetics more accessible in…

Continuum solvation models enable efficient first principles calculations of chemical reactions in solution, but require extensive parametrization and fitting for each solvent and class of solute systems. Here, we examine the assumptions of…

We present the library Collier for the numerical evaluation of one-loop scalar and tensor integrals in perturbative relativistic quantum field theories. The code provides numerical results for arbitrary tensor and scalar integrals for…

Simple Quantum Integro-Differential Solver (SQuIDS) is a C++ code designed to solve semi-analytically the evolution of a set of density matrices and scalar functions. This is done efficiently by expressing all operators in an SU(N) basis.…