Related papers: On the Implementation of a Scalable Simulator for …
Quantum chemistry and materials science are among the most promising areas for demonstrating algorithmic quantum advantage and quantum utility due to their inherent quantum mechanical nature. Still, large-scale simulations of quantum…
Accurate performance estimation of future many-node machines is challenging because it requires detailed simulation models of both node and network. However, simulating the full system in detail is unfeasible in terms of compute and memory…
Models of High-level Computation (MHCs) provide effective means to describe complex real-world computing systems because they offer formal foundations for the specification of interacting computing devices, as opposed to describing…
With the rapid growth of large language models (LLMs), a wide range of methods have been developed to distribute computation and memory across hardware devices for efficient training and inference. While existing surveys provide descriptive…
Traditional Markov chain Monte Carlo (MCMC) sampling of hidden Markov models (HMMs) involves latent states underlying an imperfect observation process, and generates posterior samples for top-level parameters concurrently with nuisance…
In this paper, we report new results on a novel Ising machine technology for solving combinatorial optimization problems using networks of coupled self-sustaining oscillators. Specifically, we present several working hardware prototypes…
An approach for incorporating embedded simulation and analysis capabilities in complex simulation codes through template-based generic programming is presented. This approach relies on templating and operator overloading within the C++…
MFEM is an open-source, lightweight, flexible and scalable C++ library for modular finite element methods that features arbitrary high-order finite element meshes and spaces, support for a wide variety of discretization approaches and…
As customized accelerator design has become increasingly popular to keep up with the demand for high performance computing, it poses challenges for modern simulator design to adapt to such a large variety of accelerators. Existing…
As we approach the physical limits predicted by Moore's law, a variety of specialized hardware is emerging to tackle specialized tasks in different domains. Within combinatorial optimization, adiabatic quantum computers, CMOS annealers, and…
The multi-level hp-refinement scheme is a powerful extension of the finite element method that allows local mesh adaptation without the trouble of constraining hanging nodes. This is achieved through hierarchical high-order overlay meshes,…
The electrical and electronic engineering has used parallel programming to solve its large scale complex problems for performance reasons. However, as parallel programming requires a non-trivial distribution of tasks and data, developers…
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…
Coherent Ising Machines (CIMs) have emerged as a hybrid form of quantum computing devices designed to solve NP-complete problems, offering an exciting opportunity for discovering optimal solutions. Despite challenges such as susceptibility…
Mixed Integer Programming (MIP) has been extensively applied in areas requiring mathematical solvers to address complex instances within tight time constraints. However, as the problem scale increases, the complexity of model formulation…
We introduce a general-purpose framework for interconnecting scientific simulation programs using a homogeneous, unified interface. Our framework is intrinsically parallel, and conveniently separates all component numerical modules in…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
The trend towards highly parallel multi-processing is ubiquitous in all modern computer architectures, ranging from handheld devices to large-scale HPC systems; yet many applications are struggling to fully utilise the multiple levels of…
This report provides an introduction to the ensmallen numerical optimization library, as well as a deep dive into the technical details of how it works. The library provides a fast and flexible C++ framework for mathematical optimization of…
Recent advances in both theory and methods have created opportunities to simulate biomolecular processes more efficiently using adaptive ensemble simulations. Ensemble-based simulations are used widely to compute a number of individual…