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Writing high performance solvers for engineering applications is a delicate task. These codes are often developed on an application to application basis, highly optimized to solve a certain problem. Here, we present our work on developing a…
Quantum computing promises potential for science and industry by solving certain computationally complex problems faster than classical computers. Quantum computing systems evolved from monolithic systems towards modular architectures…
Despite the remarkable progress of large language models (LLMs), the capabilities of standalone LLMs have begun to plateau when tackling real-world, complex tasks that require interaction with external tools and dynamic environments.…
We introduce TensorFlow Quantum (TFQ), an open source library for the rapid prototyping of hybrid quantum-classical models for classical or quantum data. This framework offers high-level abstractions for the design and training of both…
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…
Researchers in the field of materials science, chemistry, and computational physics are regularly posed with the challenge of managing large and heterogeneous data spaces. The amount of data increases in lockstep with computational…
With recent increasing computational and data requirements of scientific applications, the use of large clustered systems as well as distributed resources is inevitable. Although executing large applications in these environments brings…
Scientific workflows have become integral tools in broad scientific computing use cases. Science discovery is increasingly dependent on workflows to orchestrate large and complex scientific experiments that range from execution of a…
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…
As experimental quantum information processing (QIP) rapidly advances, an emerging challenge is to design a scalable architecture that combines various quantum elements into a complex device without compromising their performance. In…
Scientific workflows are a cornerstone of modern scientific computing, and they have underpinned some of the most significant discoveries of the last decade. Many of these workflows have high computational, storage, and/or communication…
Within the last decade much progress has been made in the experimental realisation of quantum computing hardware based on a variety of physical systems. Rapid progress has been fuelled by the conviction that sufficiently powerful quantum…
The rapid and successful strides in quantum chemistry in the past decades can be largely credited to a conspicuous synergy between theoretical and computational advancements. However, the architectural computer archetype that enabled such a…
Despite the increasing interest in quantum computing, the aspect of development to achieve cost-effective and reliable quantum software applications has been slow. One barrier is the software engineering of quantum programs, which can be…
As quantum computing hardware systems continue to advance, the research and development of performant, scalable, and extensible software architectures, languages, models, and compilers is equally as important in order to bring this novel…
Quantum computing is a rapidly emerging and promising field that has the potential to revolutionize numerous research domains, including drug design, network technologies and sustainable energy. Due to the inherent complexity and divergence…
Chemistry and materials science are widely regarded as potential killer application fields for quantum hardware. While the dream of unlocking unprecedented simulation capabilities remains compelling, quantum algorithm development must adapt…
An end-to-end platform for chemical science research has been developed that integrates data from computational and experimental approaches through a modern web-based interface. The platform offers a highly interactive visualization and…
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…
Computational methods are the most effective tools we have besides scientific experiments to explore the properties of complex biological systems. Progress is slowing because digital silicon computers have reached their limits in terms of…