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To move towards the utility era of quantum computing, many corporations have posed distributed quantum computing (DQC) as a framework for scaling the current generation of devices for practical applications. One of these applications is…
Numerical simulations are ubiquitous in mathematics and computational science. Several industrial and clinical applications entail modeling complex multiphysics systems that evolve over a variety of spatial and temporal scales. This study…
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…
Quantum computing has become an active research field in recent years, as its applications in fields such as cryptography, optimization, and materials science are promising. Along with these developments, challenges and opportunities exist…
Representing scientific data sets efficiently on external storage usually involves converting them to a byte string representation using specialized reader/writer routines. The resulting storage files are frequently difficult to interpret…
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum chemical method development. This article reviews the major…
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…
Theano is a Python library that allows to define, optimize, and evaluate mathematical expressions involving multi-dimensional arrays efficiently. Since its introduction, it has been one of the most used CPU and GPU mathematical compilers -…
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…
Kliko is a Docker-based container specification for running one or multiple related compute jobs. The key concepts of Kliko are the encapsulation of data processing software into a container and the formalization of the input, output and…
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…
DisCoPy (Distributional Compositional Python) is an open source toolbox for computing with string diagrams and functors. In particular, the diagram data structure allows to encode various kinds of quantum processes, with functors for…
Topological quantum materials (TQMs) have symmetry protected band structures with useful electronic properties that have applications in information, sensing, energy, and other technologies. In the past 10 years, the applications of TQMs in…
A new approach to quantum cryptography to be called KCQ, keyed communication in quantum noise, is developed on the basis of quantum detection and communication theory for classical information transmission. By the use of a shared secret key…
Accurate simulation of dynamical processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many…
Quantum Computing (QC) refers to an emerging paradigm that inherits and builds with the concepts and phenomena of Quantum Mechanic (QM) with the significant potential to unlock a remarkable opportunity to solve complex and computationally…
Commercially available Noisy Intermediate-Scale Quantum (NISQ) devices now make small hybrid quantum-classical experiments practical, but many tools hide configuration or demand ad-hoc scripting. We introduce the Quantum Experiment…
Quantum computing holds great promise for surpassing the limits of classical devices in many fields. Despite impressive developments, however, current research is primarily focused on qubits. At the same time, quantum hardware based on…
Classical program analysis techniques, such as abstract interpretation and symbolic execution, are essential for ensuring software correctness, optimizing performance, and enabling compiler optimizations. However, these techniques face…
The fermionic quantum emulator (FQE) is a collection of protocols for emulating quantum dynamics of fermions efficiently taking advantage of common symmetries present in chemical, materials, and condensed-matter systems. The library is…