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The Refinement Calculus of Reactive Systems (RCRS) is a compositional formal framework for modeling and reasoning about reactive systems. RCRS provides a language which allows to describe atomic components as symbolic transition systems or…
Incremental Potential Contact (IPC) enables robust, contact-rich simulation by casting elasticity and contact as a single energy minimization problem, but high-performance IPC pipelines are typically built from specialized kernels and…
In this article, a software package code named OPSIAL (Optical Plasma Spectral Calculation And Parameters Retrieval) for rigorously calculating optical plasma spectra and for automatically retrieving plasma parameters is presented. OPSIAL…
Refinement calculus is a powerful and expressive tool for reasoning about sequential programs in a compositional manner. In this paper we present an extension of refinement calculus for reactive systems. Refinement calculus is based on…
WavePacket is an open-source program package for the numerical simulation of quantum-mechanical dynamics. It can be used to solve time-independent or time-dependent linear Schr\"odinger and Liouville-von Neumann-equations in one or more…
The LINPACK benchmark reports the performance of a computer for solving a system of linear equations with dense random matrices. Although this task was not designed with a real application directly in mind, the LINPACK benchmark has been…
Power-spectrum analysis is an important tool providing critical information about a signal. The range of applications includes communication-systems to DNA-sequencing. If there is interference present on a transmitted signal, it could be…
Neuromorphic photonic processors based on resonator weight banks are an emerging candidate technology for enabling modern artificial intelligence (AI) in high speed, analog systems. These purpose-built analog devices implement vector…
Fast, incremental evolution of physics instrumentation raises the question of efficient software abstraction and transferability of algorithms across similar technologies. This contribution aims to provide an answer by introducing Track…
In this work, we present RePlaChem, a software library for reducing detailed large-scale plasma chemical mechanisms to smaller skeletal ones. The library parses a plasma chemical mechanism in the well-established format compatible with the…
Context: Many systems require receiving data from multiple information sources, which act as distributed network devices that asynchronously send the latest data at their own pace to generalize various kinds of devices and connections,…
We consider the problem of low-rank approximation of massive dense non-negative tensor data, for example to discover latent patterns in video and imaging applications. As the size of data sets grows, single workstations are hitting…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…
We present a computational parameter estimation tool aimed at assisting molecule characterization applying nonlinear least-squares optimization to a specific closed-form solution of a capillary electrophoretic transport problem. Numerical…
Data compression is a powerful tool for managing massive but repetitive datasets, especially schemes such as grammar-based compression that support computation over the data without decompressing it. In the best case such a scheme takes a…
We present a theoretical method for calculating optical absorption spectra based on maximally localized Wannier functions, which is suitable for large periodic systems. For this purpose, we calculate the exciton Hamiltonian, which…
Developing robotic manipulation policies is iterative and hypothesis-driven: researchers test tactile sensing, gripper geometries, and sensor placements through real-world data collection and training. Yet even minor end-effector changes…
We present a first-principles scheme for incorporating many-body interactions into the unified description of the quadratic optical response to light of noncentrosymmetric crystals. The proposed method is based on time-dependent…
SPARC is an accurate, efficient, and scalable real-space electronic structure code for performing ab initio Kohn-Sham density functional theory calculations. Version 2.0.0 of the software provides increased efficiency, and includes…
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our newcomputational toolbo x…