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High-Performance Computing (HPC) systems are the most powerful tools that we currently have to solve complex scientific simulations. Quantum computing (QC) has the potential to enhance HPC systems by accelerating the execution of specific…
For several decades, the CPU has been the standard model to use in the majority of computing. While the CPU does excel in some areas, heterogeneous computing, such as reconfigurable hardware, is showing increasing potential in areas like…
High-level synthesis (HLS) tools have brought FPGA development into the mainstream, by allowing programmers to design architectures using familiar languages such as C, C++, and OpenCL. While the move to these languages has brought…
The study of complex many-body systems via analysis of the trajectories of the units that dynamically move and interact within them is a non-trivial task. The workflow for extracting meaningful information from the raw trajectory data is…
Quantum computing is moving beyond its early stage and seeking for commercial applications in chemical and biomedical sciences. In the current noisy intermediate-scale quantum computing era, quantum resource is too scarce to support these…
The rising of the Cyber-Physical System (CPS) and the Industry 4.0 paradigms demands the design and the implementation of Digital Twin Frameworks (DTFs) that may support the quick build of reliable Digital Twins (DTs) for experimental and…
Efficient use of energy is essential for today's supercomputing systems, as energy cost is generally a major component of their operational cost. Research into "green computing" is needed to reduce the environmental impact of running these…
The HBT-Analyzer is an universal tool for particle correlations analysis under the ROOT environment. It provides an efficient mixing mechanism, a wide range of correlation and monitoring functions, and a set of cuts that are applicable on…
We have built an integrated computational platform for material properties at extreme conditions, ProME (Professional Materials at Extremes) v1.0, which enables integrated calculations for multicomponent alloys, covering high temperatures…
Enterprise LLM deployment faces a critical scalability challenge: organizations must optimize models systematically to scale AI initiatives within constrained compute budgets, yet the specialized expertise required for manual optimization…
MiMiC is a framework for modeling large-scale chemical processes that require treatment at multiple resolutions. It does not aim to implement single-handedly all methods required to treat individual subsystems, but instead, it relegates…
Trilinos is a community-developed, open-source software framework that facilitates building large-scale, complex, multiscale, multiphysics simulation code bases for scientific and engineering problems. Since the Trilinos framework has…
Molecular dynamics simulations play an increasingly important role in the rational design of (nano)-materials and in the study of biomacromolecules. However, generating input files and realistic starting coordinates for these simulations is…
Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density…
Distributed Quantum Computing (DQC) is essential for scaling quantum algorithms beyond the limitations of monolithic NISQ devices. However, the current software ecosystem forces developers to manually orchestrate low-level network…
Getting good performance out of numerical equation solvers requires that the user has provided stable and efficient functions representing their model. However, users should not be trusted to write good code. In this manuscript we describe…
Machine learning (ML) algorithms are showing a growing trend in helping the scientific communities across different disciplines and institutions to address large and diverse data problems. However, many available ML tools are…
In the expanding field of Quantum Computing (QC), efficient and seamless integration of QC and high performance computing (HPC) elements (e.g., quantum hardware, classical hardware, and software infrastructure on both sides) plays a crucial…
The development of increasingly complex IoT systems requires large engineering environments. These environments generally consist of tools from different vendors and are not necessarily integrated well with each other. In order to automate…
Quantum computing is being increasingly adopted for solving classically intractable problems across various domains. However, the availability of accessible and scalable software frameworks remains essential for practical experimentation…