相关论文: Parallel computing for 4-atomic molecular dynamics…

Recently, task-based programming models have emerged as a prominent alternative among shared-memory parallel programming paradigms. Inherently asynchronous, these models provide native support for dynamic load balancing and incorporate data…

High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…

We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…

We describe a parallel solver for the discretized weakly singular space-time boundary integral equation of the spatially two-dimensional heat equation. The global space-time nature of the system matrices leads to improved parallel…

Neutral atom quantum computing's great scaling potential has resulted in it emerging as a popular modality in recent years. For state preparation, atoms are loaded stochastically and have to be detected and rearranged at runtime to create a…

A computer program is presented which calculates the elastic and inelastic scattering in intermediate and high energy nuclear collisions. A coupled-channels method is used for Coulomb and nuclear excitations of E1, E2, E3, M1, and M2…

We develop an algorithm suitable for parallel molecular dynamics simulations in $d$ spatial dimensions and describe its implementation in C++. All routines work in arbitrary $d$; the maximum simulated $d$ is limited only by available…

A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…

Recent advances in computing architectures and networking are bringing parallel computing systems to the masses so increasing the number of potential users of these kinds of systems. In particular, two important technological evolutions are…

Digital twins are transforming the way we monitor, analyze, and control physical systems, but designing architectures that balance real-time responsiveness with heavy computational demands remains a challenge. Cloud-based solutions often…

The interpretation of measurements of high-energy particle collisions relies heavily on the performance of full event generators. By far the largest amount of time to predict the kinematics of multi-particle final states is dedicated to the…

Computation of a signal's estimated covariance matrix is an important building block in signal processing, e.g., for spectral estimation. Each matrix element is a sum of products of elements in the input matrix taken over a sliding window.…

System performance for networks composed of interconnected subsystems can be increased if the traditionally separated subsystems are jointly optimized. Recently, parallel and distributed optimization methods have emerged as a powerful tool…

We present a simplified model of data flow on processors in a high performance computing framework involving computations necessitating inter-processor communications. From this ordinary differential model, we take its asymptotic limit,…

The performance of biomolecular molecular dynamics simulations has steadily increased on modern high performance computing resources but acceleration of the analysis of the output trajectories has lagged behind so that analyzing simulations…

Antisymmetrized molecular dynamics (AMD) with quantum branching processes is reformulated so that it can be applicable to the collisions of heavy nuclei such as Au + Au multifragmentation reactions. The quantum branching process due to the…

The accelerating technological landscape and drive towards net-zero emission made the power system grow in scale and complexity. Serial computational approaches for grid planning and operation struggle to execute necessary calculations…

Metastability is a common obstacle to performing long molecular dynamics simulations. Many numerical methods have been proposed to overcome it. One method is parallel replica dynamics, which relies on the rapid convergence of the underlying…

This deliverable reports our early energy models for data structures and algorithms based on both micro-benchmarks and concurrent algorithms. It reports the early results of Task 2.1 on investigating and modeling the trade-off between…

Persistent homology is a popular and powerful tool for capturing topological features of data. Advances in algorithms for computing persistent homology have reduced the computation time drastically -- as long as the algorithm does not…