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QUESO stands for Quantification of Uncertainty for Estimation, Simulation and Optimization and consists of algorithms and C++ classes intended for research in uncertainty quantification, including the solution of statistical inverse problem…
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…
Recent advances in atomic manipulation techniques have provided a novel bottom-up approach to investigating the unconventional properties and complex phases of strongly correlated electron materials. By engineering artificial condensed…
Making quantum mechanical equations and concepts come to life through interactive simulation and visualization are commonplace for augmenting learning and teaching. However, graphical visualizations nearly always exhibit a set of hard-coded…
Quantum materials are driving a technology revolution in sensing, communication, and computing, while simultaneously testing many core theories of the past century. Materials such as topological insulators, complex oxides, quantum dots,…
Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials…
Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming…
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…
Quantum computing is rapidly emerging as a promising technology for solving complex optimization problems that arise in various engineering fields. Therefore, it holds significant promise to transform the computational foundations of power…
ESPResSo 4.0 is an extensible simulation package for research on soft matter. This versatile molecular dynamics program was originally developed for coarse-grained simulations of charged systems Limbach et al., Comput. Phys. Commun. 174,…
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.…
We detail our implementation of the random-phase-approximation based functional (RPAF) derived in our previous publication [Phys. Rev. B 110, 195151 (2024)] for the QUANTUM ESPRESSO (QE) package. We also make available the source files…
We introduce ProjectQ, an open source software effort for quantum computing. The first release features a compiler framework capable of targeting various types of hardware, a high-performance simulator with emulation capabilities, and…
Quantum computing has attracted considerable attention in recent years because it promises speed-ups that conventional supercomputers cannot offer, at least for some applications. Though existing quantum computers are, in most cases, still…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
Quantum sensing exploits quantum phenomena to enhance the detection and estimation of classical parameters of physical systems and biological entities, particularly so as to overcome the inefficiencies of its classical counterparts. A…
Quantum computing has the potential to revolutionize multiple fields by solving complex problems that can not be solved in reasonable time with current classical computers. Nevertheless, the development of quantum computers is still in its…
Engineering design processes involve iterative design evaluations requiring numerous computationally intensive numerical simulations. Quantum algorithms promise substantial speedups for specific tasks relevant to engineering simulations.…
Quantum computing promises to revolutionize several scientific and technological domains through fundamentally new ways of processing information. Among its most compelling applications is digital quantum simulation, where quantum computers…
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…