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The new generation of dedicated Engineering Strain Scanners at neutron facilities such as ENGIN-X at ISIS and SMARTS at LANSCE offer considerable increases in both the throughput of samples and the density of measurements which are feasible…
As the fast growth and large integration of distributed generation, renewable energy resource, energy storage system and load response, the modern power system operation becomes much more complicated with increasing uncertainties and…
In electronic structure calculations, various material properties can be obtained by means of computing the total energy of a system as well as derivatives of the total energy w.r.t. atomic positions. The derivatives, also known as…
Structural equation modelling (SEM) is a multivariate statistical technique for estimating complex relationships between observed and latent variables. Although numerous SEM packages exist, each of them has limitations. Some packages are…
We present the Python package CELL, which provides a modular approach to the cluster expansion (CE) method. CELL can treat a wide variety of substitutional systems, including one-, two-, and three-dimensional alloys, in a general…
In the present study, we consider the Extra-Membrane-Intra model (EMI) for the simulation of excitable tissues at the cellular level. We provide the (possibly large) system of partial differential equations (PDEs), equipped with ad hoc…
With the increasing computations in power system simulations, high-performance and cost-effective power system simulator is highly required. In this paper, a cloud-computing based power system simulator, namely CloudPSS, is designed. Based…
Key to being able to accurately model the properties of realistic materials is being able to predict their properties in the thermodynamic limit. Nevertheless, because most many-body electronic structure methods scale as a high-order…
Low-loss electron energy loss spectroscopy (EELS) has emerged as a technique of choice for exploring the localization of plasmonic phenomena at the nanometer level, necessitating analysis of physical behaviors from 3D spectral data sets.…
Total energy electronic structure calculations, based on density functional theory or on the more empirical tight binding approach, are generally believed to scale as the cube of the number of electrons. By using the localisaton property of…
Computer models are widely used across a range of scientific disciplines to describe various complex physical systems, however to perform full uncertainty quantification we often need to employ emulators. An emulator is a fast statistical…
In many-particle problems involving interacting fermions or bosons, the most natural language for expressing the Hamiltonian, the observables, and the basis states is the language of the second-quantization operators. It thus appears…
We have developed an efficient simulation tool 'GOLLUM' for the computation of electrical, spin and thermal transport characteristics of complex nanostructures. The new multi-scale, multi-terminal tool addresses a number of new challenges…
High-performance scientific applications require more and more compute power. The concurrent use of multiple distributed compute resources is vital for making scientific progress. The resulting distributed system, a so-called Jungle…
We present the AMBiT software package for general atomic structure calculations. This software implements particle-hole configuration interaction with many-body perturbation theory (CI+MBPT) for fully relativistic calculations of atomic…
In this article, a new generic higher-order finite-element framework for massively parallel simulations is presented. The modular software architecture is carefully designed to exploit the resources of modern and future supercomputers.…
We introduce \textsc{qcmath}, a user-friendly quantum chemistry software tailored for electronic structure calculations, implemented using the Wolfram Mathematica language and available at \url{https://github.com/LCPQ/qcmath}. This…
Complex plasmas are low-temperature plasmas that contain micrometer-size particles in addition to the neutral gas particles and the ions and electrons that make up the plasma. The microparticles interact strongly and display a wealth of…
Increasing complexity in the power system and the transformation towards a smart grid lead to the necessity of new tools and methods for the development and testing of new technologies. One testing method is co-simulation, which allows…
An exchange-correlation energy functional beyond the local density approximation, based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic structure…