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Quantum computing is fast evolving as a technology due to recent advances in hardware, software, as well as the development of promising applications. To use this technology for solving specific problems, a suitable quantum algorithm has to…
In the field of computational science and engineering, workflows often entail the application of various software, for instance, for simulation or pre- and postprocessing. Typically, these components have to be combined in arbitrarily…
With ever-increasing computational capabilities, robust and automated research workflows have become essential for orchestrating large numbers of interdependent simulations. However, significant technical expertise is still required to…
Despite the wide availability of density functional theory (DFT) codes, their adoption by the broader materials science community remains limited due to challenges such as software installation, input preparation, high-performance computing…
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…
Utilising quantum computing technology to enhance artificial intelligence systems is expected to improve training and inference times, increase robustness against noise and adversarial attacks, and reduce the number of parameters without…
Qudit-based quantum computation offers unique advantages over qubit-based systems in terms of noise mitigation capabilities as well as algorithmic complexity improvements. However, the software ecosystem for multi-state quantum systems is…
Despite numerous advances in the field and a seemingly ever-increasing amount of investment, we are still some years away from seeing a production quantum computer in action. However, it is possible to make some educated guesses about the…
With the birth of Noisy Intermediate Scale Quantum (NISQ) devices and the verification of "quantum supremacy" in random number sampling and boson sampling, more and more fields hope to use quantum computers to solve specific problems, such…
A software product line models the variability of highly configurable systems. Complete exploration of all valid configurations (the configuration space) is infeasible as it grows exponentially with the number of features in the worst case.…
The connect-fill-run workflow paradigm, widely adopted in mature software engineering, accelerates collaborative development. However, computational chemistry, computational materials science, and computational biology face persistent…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
A key hurdle is demonstrating compute resource capability with limited benchmarks. We propose workflow templates as a solution, offering adaptable designs for specific scientific applications. Our paper identifies common usage patterns for…
Computational Workflows are widely used in data analysis, enabling innovation and decision-making. In many domains (bioinformatics, image analysis, & radio astronomy) the analysis components are numerous and written in multiple different…
Experimental science is enabled by the combination of synthesis, imaging, and functional characterization. Synthesis of a new material is typically followed by a set of characterization methods aiming to provide feedback for optimization or…
Advances in robotic automation, high-performance computing (HPC), and artificial intelligence (AI) encourage us to conceive of science factories: large, general-purpose computation- and AI-enabled self-driving laboratories (SDLs) with the…
The true power of computational research typically can lay in either what it accomplishes or what it enables others to accomplish. In this work, both avenues are simultaneously embraced across several distinct efforts existing at three…
Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts 1) archival and dissemination services for raw and curated data,…
Quantum computers have demonstrated utility in simulating quantum systems beyond brute-force classical approaches. As the community builds on these demonstrations to explore using quantum computing for applied research, algorithms and…
Quantum computers have the potential to provide an advantage over classical computers in a number of areas. Numerous metrics to benchmark the performance of quantum computers, ranging from their individual hardware components to entire…