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In recent years, various vendors have made quantum software frameworks available. Yet with vendor-specific frameworks, code portability seems at risk, especially in a field where hardware and software libraries have not yet reached a…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
A modular, maintainable and extensible particle beam simulation architecture is presented. Design considerations for single particle, multi particle, and rms envelope simulations (in two and three dimensions) are outlined. Envelope…
Approximating partial differential equations for extensive industrial and scientific applications requires leveraging the power of modern high-performance computing. In large-scale parallel computations, the geometrical discretisation…
We present a computational algorithm for computing short range forces between particles. The algorithm has two distinguishing features. First, it is optimized for multi-processor computers, and will use as many processors as are available.…
Sequential computation is well understood but does not scale well with current technology. Within the next decade, systems will contain large numbers of processors with potentially thousands of processors per chip. Despite this, many…
Molecular Dynamics (MD) simulations play a central role in physics-driven drug discovery. MD applications often use the Particle Mesh Ewald (PME) algorithm to accelerate electrostatic force computations, but efficient parallelization has…
Quantum bits have technological imperfections. Additionally, the capacity of a component that can be implemented feasibly is limited. Therefore, distributed quantum computation is required to scale up quantum computers. This dissertation…
The numerical simulation of multiphase flows involving dispersed components with large scale disparities, such as the collisions between millimeter-sized bubbles and micron-sized mineral particles in flotation, poses a significant…
Furthering our understanding of many of today's interesting problems in plasma physics---including plasma based acceleration and magnetic reconnection with pair production due to quantum electrodynamic effects---requires large-scale kinetic…
To understand and improve DRAM performance, reliability, security and energy efficiency, prior works study characteristics of commodity DRAM chips. Unfortunately, state-of-the-art open source infrastructures capable of conducting such…
As quantum hardware advances toward fault-tolerant operation, an intermediate stage known as early fault-tolerant quantum computing (EFTQC) is emerging, where partial error correction enables meaningful computation. In this regime, the…
High-performance computing (HPC) applications are increasingly executed in heterogeneous environments, introducing new challenges for programming and software portability. SYCL has emerged as a leading model designed to simplify…
We present the results from a two-day study in which we discussed various implementations of Smooth Particle Hydrodynamics (SPH), one of the leading methods used across a variety of areas of large-scale astrophysical simulations. In…
Stochastic algorithms are efficient approaches to solving machine learning and optimization problems. In this paper, we propose a general framework called Splash for parallelizing stochastic algorithms on multi-node distributed systems.…
Quantum computers promise to transform our notions of computation by offering a completely new paradigm. To achieve scalable quantum computation, optimizing compilers and a corresponding software design flow will be essential. We present a…
Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a…
There are many science applications that require scalable task-level parallelism and support for flexible execution and coupling of ensembles of simulations. Most high-performance system software and middleware, however, are designed to…
The Open Knowledgebase of Interatomic Models (OpenKIM) is an NSF Science Gateway that archives fully functional computer implementations of interatomic models (potentials and force fields) and simulation codes that use them to compute…
Energy system optimization models are increasing in scope and resolution, yielding large and challenging linear programs. For a long time, the standard way to address such problems has relied on shared-memory interior-point methods (IPM),…