相关论文: Multi-physics Extension of OpenFMO Framework

Harnessing modern parallel computing resources to achieve complex multi-physics simulations is a daunting task. The Multiphysics Object Oriented Simulation Environment (MOOSE) aims to enable such development by providing simplified…

Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…

We present our perspective and goals on highperformance computing for nanoscience in accordance with the global trend toward "peta-scale computing." After reviewing our results obtained through the grid-enabled version of the fragment…

FMs, particularly LLMs, are increasingly used to support various software engineering activities (e.g., coding and testing). Their applications in the software engineering of CPSs are also growing. However, research in this area remains…

Fragment Molecular Orbital (FMO) calculations provide a framework to speed up quantum mechanical calculations and so can be used to explore structure-energy relationships in large and complex biomolecular systems. These calculations are…

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…

The development of quantum computing for molecular simulations is constrained by the limited number of qubits available on current Noisy Intermediate-Scale Quantum (NISQ) devices. The present work introduces the Virtual Orbital…

Neural MMO is a computationally accessible research platform that combines large agent populations, long time horizons, open-ended tasks, and modular game systems. Existing environments feature subsets of these properties, but Neural MMO is…

Simulations with high accuracy are an essential part of scientific research to accelerate the innovation process. They are especially useful for finding novel approaches or optimizing existing methods. Today, powerful software tools are…

We present the open source Astrophysical Multi-purpose Software Environment (AMUSE, www.amusecode.org), a component library for performing astrophysical simulations involving different physical domains and scales. It couples existing codes…

Numerical simulations are a powerful tool to study quantum systems beyond exactly solvable systems lacking an analytic expression. For one-dimensional entangled quantum systems, tensor network methods, amongst them Matrix Product States…

Simulation is a foundational tool for the analysis and testing of cyber-physical systems (CPS), underpinning activities such as algorithm development, runtime monitoring, and system verification. As CPS grow in complexity and scale,…

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory,…

OpenCAEPoro is a parallel numerical simulation software developed in C++ for simulating multiphase and multicomponent flows in porous media. The software utilizes a set of general-purpose compositional model equations, enabling it to handle…

Among the present generation of multiphysics HPC simulation codes there are many that are built upon general infrastructural frameworks. This is especially true of the codes that make use of structured adaptive mesh refinement (SAMR)…

The Multiphysics Object Oriented Simulation Environment (MOOSE) framework is a high-performance, open source, C++ finite element toolkit developed at Idaho National Laboratory. MOOSE was created with the aim of assisting domain scientists…

We present the Seismic Laboratory for Imaging and Modeling/Monitoring (SLIM) open-source software framework for computational geophysics and, more generally, inverse problems involving the wave-equation (e.g., seismic and medical…

Service-orientation is a promising paradigm that enables the engineering of large-scale distributed software systems using rigorous software development processes. The existing problem is that every service-oriented software development…

Cyber-Physical Systems (CPSs) involve the interconnection of heterogeneous computing devices which are closely integrated with the physical processes under control. Often, these systems are resource-constrained and require specific features…

The ongoing integration of renewable generation and distributed energy resources introduces new challenges to distribution network operation. Due to the increasing volatility and uncertainty, distribution system operators (DSOs) are seeking…