Related papers: ABACUS: An Electronic Structure Analysis Package f…
ArQTiC is an open-source, full-stack software package built for the simulations of materials on quantum computers. It currently can simulate materials that can be modeled by any Hamiltonian derived from a generic, one-dimensional,…
The study of molecular dynamics simulations is largely facilitated by analysis and visualization toolsets. However, these toolsets are often designed for specific use cases and those only, while scripting extensions to such toolsets is…
Uncertainty quantification is not yet widely adapted in the design process of engineering components despite its importance for achieving sustainable and resource-efficient structures. This is mainly due to two reasons: 1) Tracing the…
Adsorption geometry and stability of organic molecules on surfaces are key parameters that determine the observable properties and functions of hybrid inorganic/organic systems (HIOSs). Despite many recent advances in precise experimental…
Orbital-free Density Functional Theory (OF-DFT) has been used when studying atoms, molecules and solids. In nuclear physics, there has been basically no application of OF-DFT so far, as the Density Functional Theory (DFT) has been widely…
We present M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations. It can perform pseudopotential spin-polarized and unpolarized Kohn-Sham Density Functional Theory (DFT) simulations for isolated systems such as molecules…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
In distributed transaction processing, atomic commit protocol (ACP) is used to ensure database consistency. With the use of commodity compute nodes and networks, failures such as system crashes and network partitioning are common. It is…
As particle accelerator control systems evolve in complexity and scale, the need for responsive, scalable, and cost-effective computational infrastructure becomes increasingly critical. Function-as-a-Service (FaaS) offers an alternative to…
We present TUNA, an open-source quantum chemistry program specifically designed for atoms and diatomic molecules. Within this narrow molecular domain, a broad and consistent set of electronic structure methods and calculation types is…
Attribute-based access control (ABAC) provides a high level of flexibility that promotes security and information sharing. ABAC policy mining algorithms have potential to significantly reduce the cost of migration to ABAC, by partially…
Digital electronics is a technological cornerstone in our modern society which has covered the increasing demand in computing power during the last decades thanks to a periodic doubling of transistor density and power efficiency in…
Attosecond transient-absorption spectroscopy (ATAS) is an established method for exploring electron dynamics on the subfemtosecond time-scale. ATAS spectra contain certain ubiquitous features, such as oscillating fringes, light-induced…
Fullerene like cages and naonotubes of carbon and other inorganic materials are currently under intense study due to their possible technological applications. First principle simulations of these materials are computationally challenging…
ARTUS is an event-based data-processing framework for high energy physics experiments. It is designed for large-scale data analysis in a collaborative environment. The architecture design choices take into account typical challenges and are…
Aberration-corrected scanning electron microscopy (AC-STEM) can provide valuable information on the atomic structure of nanoclusters, an essential input for gaining an understanding of their physical and chemical properties. A systematic…
The new NASA Astrophysics Data System (ADS) is designed with a serviceoriented architecture (SOA) that consists of multiple customized Apache Solr search engine instances plus a collection of microservices, containerized using Docker, and…
It is essential to know the arrangement of the atoms in a material in order to compute and understand its properties. Searching for stable structures of materials using first-principles electronic structure methods, such as density…
Quantum computation promises to provide substantial speedups in many practical applications with a particularly exciting one being the simulation of quantum many-body systems. Adiabatic state preparation (ASP) is one way that quantum…
We analyze the performance of adiabatic quantum computation (AQC) under the effect of decoherence. To this end, we introduce an inherently open-systems approach, based on a recent generalization of the adiabatic approximation. In contrast…