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High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
Standard discretization techniques for boundary integral equations, e.g., the Galerkin boundary element method, lead to large densely populated matrices that require fast and efficient compression techniques like the fast multipole method…
The rapid advancements in machine learning techniques have led to significant achievements in various real-world robotic tasks. These tasks heavily rely on fast and energy-efficient inference of deep neural network (DNN) models when…
This paper describes a new fast and implicitly parallel approach to neighbour-finding in multi-resolution Smoothed Particle Hydrodynamics (SPH) simulations. This new approach is based on hierarchical cell decompositions and sorted…
We describe the design, implementation and performance of the new hybrid parallelization scheme in our Monte Carlo radiative transfer code SKIRT, which has been used extensively for modeling the continuum radiation of dusty astrophysical…
The rapid integration of renewable energy resources, such as tidal and photovoltaic (PV) power, coupled with the growing deployment of electric vehicle (EV) charging infrastructure, necessitates coordinated planning for coastal urban…
Through the Non-Equilibrium Green's Function (NEGF) formalism, quantum-scale device simulation can be performed with the inclusion of electron-phonon scattering. However, the simulation of realistically sized devices under the NEGF…
In this paper, a hierarchical distributed method consisting of two iterative procedures is proposed for optimal electric vehicle charging scheduling (EVCS) in the distribution grids. In the proposed method, the distribution system operator…
Efficient implementations of parallel applications on heterogeneous hybrid architectures require a careful balance between computations and communications with accelerator devices. Even if most of the communication time can be overlapped by…
With growing deployment of Internet of Things (IoT) and machine learning (ML) applications, which need to leverage computation on edge and cloud resources, it is important to develop algorithms and tools to place these distributed…
In distributed learning, the goal is to perform a learning task over data distributed across multiple nodes with minimal (expensive) communication. Prior work (Daume III et al., 2012) proposes a general model that bounds the communication…
The tremendous increase in the size and heterogeneity of supercomputers makes it very difficult to predict the performance of a scheduling algorithm. Therefore, dynamic solutions, where scheduling decisions are made at runtime have…
Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective…
A hybrid scheme that utilizes MPI for distributed memory parallelism and OpenMP for shared memory parallelism is presented. The work is motivated by the desire to achieve exceptionally high Reynolds numbers in pseudospectral computations of…
Edge-centric distributed computations have appeared as a recent technique to improve the shortcomings of think-like-a-vertex algorithms on large scale-free networks. In order to increase parallelism on this model, edge partitioning -…
The increasing share of distributed energy sources enhances the participation potential of distributed flexibility in the provision of system services. However, this participation can endanger the grid-safety of the distribution networks…
With the proliferation of edge AI applications, satisfying user quality of experience (QoE) requirements, such as model inference latency, has become a first class objective, as these models operate in resource constrained settings and…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
In this paper, a new method for solving the power flow problem in distribution systems which is fast, parallel, as well as modular, straightforward, simplified and generic is proposed. This approach is based on a hierarchical construction…
We present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. The package supports both all-electron and norm conserving…