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This document contains the mathematical introduction to RORPack - a Python software library for robust output tracking and disturbance rejection for linear PDE systems. The RORPack library is open-source and freely available at…
Many earth science applications require data at both high spatial and temporal resolution for effective monitoring of various ecosystem resources. Due to practical limitations in sensor design, there is often a trade-off in different…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials. By developing a physics-inspired equivariant neural network, we introduce a method…
MRChem is a code for molecular electronic structure calculations, based on a multiwavelet adaptive basis representation. We provide a description of our implementation strategy and several benchmark calculations. Systems comprising more…
We present OmniUV, a multi-purpose simulation toolkit for space and ground VLBI observations. It supports various kinds of VLBI stations, including Earth (ground) fixed, Earth orbit, Lunar fixed, Lunar orbit, Moon-Earth and Earth-Sun…
The proliferation of physiological sensors opens new opportunities to explore interactions, conduct experiments and evaluate the user experience with continuous monitoring of bodily functions. Commercial devices, however, can be costly or…
The THERMOS toolkit has been developed to calculate radiative properties of plasmas. This article contains a brief survey of some of its key features used by calculation of opacities and emissivities and by analysis of specific experiments.…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
Real-time time-dependent density functional theory (rt-TDDFT) is a well-established method for studying the dynamic response of matter in the femtosecond or optical range. In this method, the Kohn-Sham (KS) wave functions are propagated…
Motivation: High-throughput omics technologies generate complex datasets with thousands of features that are quantified across multiple experimental conditions, but often suffer from incomplete measurements, missing values and individually…
This paper presents a Matlab toolbox to perform basic image processing and visualization tasks, particularly designed for medical image processing. The functionalities available are similar to basic functions found in other non-Matlab…
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…
Quantum parameter estimation promises a high-precision measurement in theory, however, how to design the optimal scheme in a specific scenario, especially under a practical condition, is still a serious problem that needs to be solved case…
We present a new program able to perform visual structural analysis on 3D particle systems called PASYVAT (PArticle SYstem Visual Analysis Tool). More specifically, it can select multiple interparticle distance ranges from a radial…
The analysis of experimental results with Python often requires writing many code scripts which all need access to the same set of functions. In a common field of research, this set will be nearly the same for many users. The qspec Python…
Motivation: TiQuant is a modular software tool for efficient quantification of biological tissues based on volume data obtained by biomedical image modalities. It includes a number of versatile image and volume processing chains tailored to…
iGVPT2 is a program for computing anharmonic corrections to vibration frequencies, based on force field expansion of the potential energy surface in normal mode coordinates. It includes second order vibrational perturbation theory (VPT2)…
The natural orbital functional theory (NOFT) has emerged as an alternative formalism to both density functional (DF) and wavefunction methods. In NOFT, the electronic structure is described in terms of the natural orbitals (NOs) and their…
Similar to managing software packages, managing the ontology life cycle involves multiple complex workflows such as preparing releases, continuous quality control checking, and dependency management. To manage these processes, a diverse set…