Related papers: exaPD: A highly parallelizable workflow for multi-…
A single-step high-order implicit time integration scheme with controllable numerical dissipation at high frequencies is presented for the transient analysis of structural dynamic problems. The amount of numerical dissipation is controlled…
In an aircraft electric power system (EPS), a supervisory control unit must actuate a set of switches to distribute power from generators to loads, while satisfying safety, reliability and real-time performance requirements. To reduce…
The phase stability and equilibria of carbon dioxide is investigated from 125 -- 325K and 1 -- 10,000 atm using extensive molecular dynamics (MD) simulations and the Two-Phase Thermodynamics (2PT) method. We devise a direct approach for…
Machine learning (ML) has demonstrated significant promise in various physical design (PD) tasks. However, model generalizability remains limited by the availability of high-quality, large-scale training datasets. Creating such datasets is…
Machine learning potentials (MLPs) trained on data from quantum-mechanics based first-principles methods can approach the accuracy of the reference method at a fraction of the computational cost. To facilitate efficient MLP-based molecular…
The GW approximation represents the state-of-the-art ab-initio method for computing excited-state properties. Its execution requires control over a larger number of (often interdependent) parameters, and therefore its application in…
This article reviews a method for calculating an equilibrium interfacial phase diagram depicting regions of stability for different interface structures as function of temperature and chemical potentials. Density functional theory (DFT) is…
Efficient exploitation of exascale architectures requires rethinking of the numerical algorithms used in many large-scale applications. These architectures favor algorithms that expose ultra fine-grain parallelism and maximize the ratio of…
A flexible treatment for gas- and aerosol-phase chemical processes has been developed for models of diverse scale, from box models up to global models. At the core of this novel framework is an "abstracted aerosol representation" that…
PaPy, which stands for parallel pipelines in Python, is a highly flexible framework that enables the construction of robust, scalable workflows for either generating or processing voluminous datasets. A workflow is created from user-written…
Modern electronic design automation (EDA) tools can handle the complexity of state-of-the-art electronic systems by decomposing them into smaller blocks or cells, introducing different levels of abstraction and staged design flows. However,…
This document is one of the deliverable reports created for the ESCAPE project. ESCAPE stands for Energy-efficient Scalable Algorithms for Weather Prediction at Exascale. The project develops world-class, extreme-scale computing…
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…
The precise control of liquid-liquid phase separation (LLPS) is the key to developing cutting-edge technologies that benefit diverse disciplines. Fluid flow was found to be capable of controlling the structure and effective temperature of…
Developers of Molecular Dynamics (MD) codes face significant challenges when adapting existing simulation packages to new hardware. In a continuously diversifying hardware landscape it becomes increasingly difficult for scientists to be…
In recent years, machine learning potentials (MLPs) have become indispensable tools in physics, chemistry, and materials science, driving the development of software packages for molecular dynamics (MD) simulations and related applications.…
We present CYCLADES, a general framework for parallelizing stochastic optimization algorithms in a shared memory setting. CYCLADES is asynchronous during shared model updates, and requires no memory locking mechanisms, similar to…
The MCPlas toolbox represents a collection of MATLAB functions for the automated generation of an equation-based fluid-Poisson model for non-thermal plasmas in the multiphysics simulation software COMSOL. Following the development of the…
We present a simulation workflow for efficient investigations of the interplay between 3D lithium-ion electrode microstructures and electrochemical performance, with emphasis on lithium plating. Our approach addresses several challenges.…
Intra-device parallelism addresses resource under-utilization in ML inference and training by overlapping the execution of operators with different resource usage. However, its wide adoption is hindered by a fundamental conflict with the…