Related papers: Software engineering to sustain a high-performance…
QMCPACK has enabled cutting-edge materials research on supercomputers for over a decade. It scales nearly ideally but has low single-node efficiency due to the physics-based abstractions using array-of-structures objects, causing…
Quantum computing (QC) is no longer only a scientific interest but is rapidly becoming an industrially available technology that can potentially tackle the limitations of classical computing. Over the last few years, major technology giants…
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…
High-Performance Computing (HPC) platforms enable scientific software to achieve breakthroughs in many research fields such as physics, biology, and chemistry, by employing Research Software Engineering (RSE) techniques. These include 1)…
We introduce a new high-performance design for parallelism within the Quantum Monte Carlo code QMCPACK. We demonstrate that the new design is better able to exploit the hierarchical parallelism of heterogeneous architectures compared to the…
Quantum resources are increasingly integrated into high-performance computing (HPC) and cloud environments, but quantum high-performance computing (QHPC) software stacks remain isolated, often proprietary, full-stack solutions lacking…
The connection and eventual integration of High-Performance Computing (HPC) with Quantum Computing (QC) represents a transformative advancement in computational technology, promising significant enhancements in solving complex, previously…
Rapid advances in quantum computing technology lead to an increasing need for software simulators that enable both algorithm design and the validation of results obtained from quantum hardware. This includes calculations that aim at probing…
We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and reproducibility. The auxiliary field QMC (AFQMC) implementation…
We discuss some specific software engineering challenges in the field of high-performance computing, and argue that the slow adoption of SE tools and techniques is at least in part caused by the fact that these do not address the HPC…
High-performance computing (HPC) has evolved over decades through multiple architectural transitions, from vector supercomputers to massively parallel CPU clusters and GPU-accelerated systems, continuously expanding the frontier of…
In this work we introduce an open source suite of quantum application-oriented performance benchmarks that is designed to measure the effectiveness of quantum computing hardware at executing quantum applications. These benchmarks probe a…
The computing ecosystem has always had deep impacts on society and technology and profoundly changed our lives in myriads of ways. Despite decades of impressive Moore's Law performance scaling and other growth in the computing ecosystem…
Many science advances have been possible thanks to the use of research software, which has become essential to advancing virtually every Science, Technology, Engineering and Mathematics (STEM) discipline and many non-STEM disciplines…
This paper introduces a vision for Quantum Software Development lifecycle, proposing a hybrid full-stack iterative model that integrates quantum and classical computing. Addressing the current challenges in Quantum Computing (QC) such as…
Research in software engineering is essential for improving development practices, leading to reliable and secure software. Leveraging the principles of quantum physics, quantum computing has emerged as a new computational paradigm that…
Scientific applications are starting to explore the viability of quantum computing. This exploration typically begins with quantum simulations that can run on existing classical platforms, albeit without the performance advantages of real…
This paper presents the benchmark score definitions of QPack, an application-oriented cross-platform benchmarking suite for quantum computers and simulators, which makes use of scalable Quantum Approximate Optimization Algorithm and…
Quantum computing (QC) has gained significant attention over the past two decades due to its potential for speeding up classically demanding tasks. This transition from an academic focus to a thriving commercial sector is reflected in…
Quantum computing is getting increasing interest from both academia and industry, and the quantum software landscape has been growing rapidly. The quantum software stack comprises quantum programs, implementing algorithms, and platforms…