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Driven by the unprecedented computational power available to scientific research, the use of computers in solid-state physics, chemistry and materials science has been on a continuous rise. This review focuses on the software used for the…
Distributed quantum information processing is essential for building quantum networks and enabling more extensive quantum computations. In this regime, several spatially separated parties share a multipartite quantum system, and the most…
Like every other field of intellectual endeavor, astronomy is being revolutionised by the advances in information technology. There is an ongoing exponential growth in the volume, quality, and complexity of astronomical data sets, mainly…
A distributed data warehouse system is one of the actual issues in the field of astroparticle physics. Famous experiments, such as TAIGA, KASCADE-Grande, produce tens of terabytes of data measured by their instruments. It is critical to…
The NVOs core data mining and archive federation activities are heavily dependent on the underlying data pipeline software necessary to translate the raw data into scientifically relevant source detections. The data pipeline software…
Data mesh is a socio-technical approach to decentralized analytics data management. To manage this decentralization efficiently, data mesh relies on automation provided by a self-service data infrastructure platform. A key aspect of this…
Engineering more secure software has become a critical challenge in the cyber world. It is very important to develop methodologies, techniques, and tools for developing secure software. To develop secure software, software developers need…
Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their…
PACKMOL is a widely utilized molecular modeling tool within the computational chemistry community. However, its perceivable advantages have been impeded by the long-standing lack of a robust open-source graphical user interface (GUI) that…
Computing accurate yet efficient approximations to the solutions of the electronic Schr\"odinger equation has been a paramount challenge of computational chemistry for decades. Quantum Monte Carlo methods are a promising avenue of…
The Data Center Helper Suite DaCHS is an integrated publication package for building Virtual Observatory (VO) and Web services, supporting the entire workflow from ingestion to data mapping to service definition. It implements all major…
This paper outlines a comprehensive model to increase system efficiency, preserve network bandwidth, monitor incoming and outgoing packets, ensure the security of confidential files and reduce power wastage in an organization. This model…
Cloud monitoring activity involves dynamically tracking the Quality of Service (QoS) parameters related to virtualized resources (e.g., VM, storage, network, appliances, etc.), the physical resources they share, the applications running on…
In this document and the accompanying documents we describe a data model (Simulation Data Model) describing numerical computer simulations of astrophysical systems. The primary goal of this standard is to support discovery of simulations by…
The development of machine-learning models for atomic-scale simulations has benefited tremendously from the large databases of materials and molecular properties computed in the past two decades using electronic-structure calculations. More…
The conventional approach of moving data to the CPU for computation has become a significant performance bottleneck for emerging scale-out data-intensive applications due to their limited data reuse. At the same time, the advancement in 3D…
Open material databases storing hundreds of thousands of material structures and their corresponding properties have become the cornerstone of modern computational materials science. Yet, the raw outputs of the simulations, such as the…
Advancements in scientific instrument sensors and connected devices provide unprecedented insight into ongoing experiments and present new opportunities for control, optimization, and steering. However, the diversity of sensors and…
In most cases the ultrafast dynamics of resonantly excited molecules are considered, and almost always computed in the molecular frame, while experiments are carried out in the laboratory frame. Here we provide a formalism in terms of a lab…
Confidential computing is a key technology for isolating high-assurance applications from the large amounts of untrusted code typical in modern systems. Existing confidential computing systems cannot be certified for use in critical…