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Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware…
High performance calculation is increasingly used within society. Previously reserved for an elite, based on large computing and storage infrastructures, it is now a core module for many companies. Indeed, high performance calculation makes…
We provide a description of the code implementation and structure of Cosmology Likelihood for Observables in Euclid (CLOE), developed by members of the Euclid Consortium. CLOE is a modular Python code for computing the theoretical…
Hyperbolic space can naturally embed hierarchies that often exist in real-world data and semantics. While high-dimensional hyperbolic embeddings lead to better representations, most hyperbolic models utilize low-dimensional embeddings, due…
The energy consumption of an exascale High-Performance Computing (HPC) supercomputer rivals that of tens of thousands of people in terms of electricity demand. Given the substantial energy footprint of exascale HPC systems and the…
The smoothed particle hydrodynamics (SPH) technique is a purely Lagrangian method, used in numerical simulations of fluids in astrophysics and computational fluid dynamics, among many other fields. SPH simulations with detailed physics…
Particle accelerators are among the largest, most complex devices. To meet the challenges of increasing energy, intensity, accuracy, compactness, complexity and efficiency, increasingly sophisticated computational tools are required for…
The complexity of biological systems and processes, spanning molecular to macroscopic scales, necessitates the use of multiscale simulations to get a comprehensive understanding. Quantum mechanics/molecular mechanics (QM/MM) molecular…
The interpretation of experimental data of ultra-high energy cosmic rays (UHECRs) above 10^17 eV is still under controversial debate. The development and improvement of numerical tools to propagate UHECRs in galactic and extragalactic space…
We present a basic high-level structures used for developing quantum programming languages. The presented structures are commonly used in many existing quantum programming languages and we use quantum pseudo-code based on QCL quantum…
FAIR principles have the intent to act as a guideline for those wishing to enhance the reusability of their data holdings and put specific emphasis on enhancing the ability of machines to automatically find and use the data, in addition to…
Polynomial chaos expansion (PCE) is a classical and widely used surrogate modeling technique in physical simulation and uncertainty quantification. By taking a linear combination of a set of basis polynomials - orthonormal with respect to…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
In the coming decade, astronomical surveys of the sky will generate tens of terabytes of images and detect hundreds of millions of sources every night. The study of these sources will involve computation challenges such as anomaly detection…
The amount of the available geospatial data grows at an ever faster pace. This leads to the constantly increasing demand for processing power and storage in order to provide data analysis in a timely manner. At the same time, a lot of…
The technology of Quantum Computing (QC) is continuously evolving, as researchers explore new technologies and the public gains access to quantum computers with an increasing number of qubits. In addition, the research community and…
Traditional simulations on High-Performance Computing (HPC) systems typically involve modeling very large domains and/or very complex equations. HPC systems allow running large models, but limits in performance increase that have become…
Cosmological large scale structure $N$-body simulations are computation-light, memory-heavy problems in supercomputing. The considerable amount of memory is usually dominated by an inefficient way of storing more than sufficient phase space…
Homomorphic encryption (HE) is a privacy-preserving technique that enables computation directly over ciphertext. Unfortunately, a key challenge for HE is that implementations can be impractically slow and have limits on computation that can…
Computer simulations serve as powerful tools for scientists and engineers to gain insights into complex systems. Less costly than physical experiments, computer experiments sometimes involve large number of trials. Conventional design…