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Rigorous computer simulations of propagating electromagnetic fields have become an important tool for optical metrology and design of nanostructured optical components. A vectorial finite element method (FEM) is a good choice for an…
Because of increasing amounts of intermittent and distributed generators in power systems, many demand response programs have been developed to schedule flexible energy consumption. However, proper benchmarks for comparing these methods are…
In the continually evolving realm of software engineering, the need to address software energy consumption has gained increasing prominence. However, the absence of a platform-independent tool that facilitates straightforward energy…
Single flux quantum (SFQ) based circuits are the subject of renewed attention due to their high speed and their very high energy efficiency. However, the need of cryogenic temperature, the complex physics of Josephson junctions and the lack…
A web application prototype is described, aimed at the generation of synthetic seismograms for user-defined earthquake models. The web application graphical user interface hides the complexity of the underlying computational engine, which…
The experimental search for new thermoelectric materials remains largely confined to a limited set of successful chemical and structural families, such as chalcogenides, skutterudites, and Zintl phases. In principle, computational tools…
Modeling nonlinear spatiotemporal dynamical systems has primarily relied on partial differential equations (PDEs). However, the explicit formulation of PDEs for many underexplored processes, such as climate systems, biochemical reaction and…
The open source ALPS (Algorithms and Libraries for Physics Simulations) project provides a collection of physics libraries and applications, with a focus on simulations of lattice models and strongly correlated systems. The libraries…
Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due…
This paper introduces a new approach for the computation of electromagnetic field derivatives, up to any order, with respect to the material and geometric parameters of a given geometry, in a single Finite-Difference Time-Domain (FDTD)…
This paper validates 3D simulation results of electron beam melting (EBM) processes comparing experimental and numerical data. The physical setup is presented which is discretized by a three dimensional (3D) thermal lattice Boltzmann method…
Creating scalable, high performance PDE-based simulations requires a suitable combination of discretizations, differential operators, preconditioners and solvers. The required combination changes with the application and with the available…
Modern software engineering of electronic structure codes has seen a paradigm shift from monolithic workflows towards object-based modularity. Software objectivity allows for greater flexibility in the application of electronic structure…
Deploying large language models (LLMs) in mobile and edge computing environments is constrained by limited on-device resources, scarce wireless bandwidth, and frequent model evolution. Although edge-cloud collaborative inference with…
This paper presents the design and implementation of a Grid-enabled physics analysis environment for handheld and other resource-limited computing devices as one example of the use of mobile devices in eScience. Handheld devices offer great…
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few…
Codebook collapse is a common problem in training deep generative models with discrete representation spaces like Vector Quantized Variational Autoencoders (VQ-VAEs). We observe that the same problem arises for the alternatively designed…
The task of crafting procedural programs capable of generating structurally valid 3D shapes easily and intuitively remains an elusive goal in computer vision and graphics. Within the graphics community, generating procedural 3D models has…
Geomagnetic disturbances and E3 high-altitude electromagnetic pulse events pose a substantial threat to the electrical grid by adversely impacting and damaging high-voltage transmission networks and equipment. To evaluate the risks and…
Many scientific problems require multiple distinct computational tasks to be executed in order to achieve a desired solution. We introduce the Ensemble Toolkit (EnTK) to address the challenges of scale, diversity and reliability they pose.…