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The European Spallation Source (ESS) is the world's next generation spallation-based neutron source. The research conducted at ESS will yield in the discovery and development of new materials including the fields of manufacturing,…
Optical dynamic nuclear polarization (DNP) offers an attractive approach to enhancing the sensitivity of nuclear magnetic resonance (NMR) spectroscopy. Efficient, optically-generated electron polarization can be leveraged to operate across…
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…
Benchmarking of evaluated nuclear data libraries was performed for $\sim 14.8$ MeV neutrons on Gallium targets. The experiments were performed at China Institute of Atomic Energy(CIAE). Solid samples of natural Gallium (3.2 cm and 6.4 cm…
A known issue for future nuclear reactors is helium accumulation inside the steel structure materials, responsible for structural issues such as embrittlement and cracking. One possible solution is using new types of reinforced steel, such…
The prediction of crystal properties is essential for understanding structure-property relationships and accelerating the discovery of functional materials. However, conventional approaches relying on experimental measurements or density…
We calculate the thermal conductivity of electrons for the strongly correlated multi-component ion plasma expected in the outer layers of neutron star's crust employing a Path Integral Monte Carlo (PIMC) approach. This allows us to isolate…
This paper describes the design and implementation of Stingray, a library in Python built to perform time series analysis and related tasks on astronomical light curves. Its core functionality comprises a range of Fourier analysis…
Alloy cluster expansions (CEs) provide an accurate and computationally efficient mapping of the potential energy surface of multi-component systems that enables comprehensive sampling of the many-dimensional configuration space. Here, we…
The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery)…
Lattice dynamics play a crucial role in understanding the physical mechanisms of cutting-edge energy materials. Many excellent energy materials have complex multiple-sublattice structures, with intricate lattice dynamics, and the underlying…
Deep learning-based generative models have emerged as powerful tools for modeling complex data distributions and generating high-fidelity samples, offering a transformative approach to efficiently explore the configuration space of…
The European Spallation Source (ESS), presently well on its way to completion, will soon provide the most intense neutron beams for multi-disciplinary science. Fortuitously, it will also generate the largest pulsed neutrino flux suitable…
We present PyXtal, a new package based on the Python programming language, used to generate structures with specific symmetry and chemical compositions for both atomic and molecular systems. This soft ware provides support for various…
General theory of neutron scattering (elastic and inelastic) is presented. It is applicable for the whole domain of slow neutrons and includes as limiting cases existing theories for thermal and cold neutrons and for elastic scattering of…
Photocatalytic water splitting represents a pivotal pathway for converting solar energy into chemical energy, with the core challenge lying in the design and optimization of photocatalysts [1] . TiO2, as a quintessential photocatalytic…
GENIE is a suite of products for the experimental neutrino physics community. This suite includes i) a modern software framework for implementing neutrino event generators, a state-of-the-art comprehensive physics model and tools to support…
Analyses are carried out to assess the impact of nuclear data uncertainties on keff for the European Lead Cooled Training Reactor (ELECTRA) using the Total Monte Carlo method. A large number of Pu-239 random ENDF-formated libraries…
The International Network of Nuclear Reaction Data Centres (NRDC) coordinated by the IAEA Nuclear Data Section (NDS) is successfully collaborating in the maintenance and development of the EXFOR library. As the scope of published data…
At high Reynolds numbers, the use of explicit in time compressible flow simulations with spectral/$hp$ element discretization can become significantly limited by time step. To alleviate this limitation we extend the capability of the…