Related papers: VASPKIT: A User-friendly Interface Facilitating Hi…
While existing quantum hardware resources have limited availability and reliability, there is a growing demand for exploring and verifying quantum algorithms. Efficient classical simulators for high-performance quantum simulation are…
Density Functional Theory (DFT) is the de facto workhorse for large-scale electronic structure calculations in chemistry and materials science. While plane-wave DFT implementations remain the most widely used, real-space DFT provides…
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…
A Python package for post-processing of plane two-dimensional data from computational fluid dynamics simulations is presented. The package, called turbulucid, provides means for scripted, reproducible analysis of large simulation campaigns…
Having a need to perform differential photometry for tens of thousands stars in a several square degrees field, we developed Astrokit program. The software corrects the star brightness variations caused by variations of atmospheric…
We present FabSim, a toolkit developed to simplify a range of computational tasks for researchers in diverse disciplines. FabSim is flexible, adaptable, and allows users to perform a wide range of tasks with ease. It also provides a…
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…
Data visualization tasks often require multi-step reasoning, and the interpretive strategies experts use, such as decomposing complex goals into smaller subtasks and selectively attending to key chart regions are rarely made explicit.…
The design of nonlinear superconducting quantum circuits often relies on time-consuming iterative electromagnetic simulations requiring manual intervention. These interventions entail, for example, adjusting design variables such as…
Although Raman spectroscopy is widely used for the investigation of biomedical samples and has a high potential for use in clinical applications, it is not common in clinical routines. One of the factors that obstruct the integration of…
CHEMSMART (Chemistry Simulation and Modeling Automation Toolkit) is an open-source, Python-based framework designed to streamline quantum chemistry workflows for homogeneous catalysis and molecular modeling. By integrating job preparation,…
I present a Python package developed for fitting Voigt profiles to absorption lines. The software fits multiple components for various atomic lines simultaneously allowing parameters to be tied and fixed. Moreover, the code is able to…
Raman spectroscopy is a powerful tool for material characterization. However, careful preprocessing is required for the identification and handling of noise, baseline drift, and random spikes. This paper presents a comprehensive approach to…
Near linear scaling fragment based quantum chemical calculations are becoming increasingly popular for treating large systems with high accuracy and is an active field of research. However, it remains difficult to set up these calculations…
Wavelets and Multiwavelets have lately been adopted in Quantum Chemistry to overcome challenges presented by the two main families of basis sets: Gaussian atomic orbitals and plane waves. In addition to their numerical advantages (high…
Molecular adsorption is the first important step of many surface-mediated chemical processes, from catalysis to tribology. This phenomenon is controlled by physical/chemical interactions, which can be accurately described by first…
Qualitative research delves deeply into individual complex perspectives on technology and various phenomena. However, a meticulous analysis of qualitative data often requires a significant amount of time, especially during the crucial…
We describe Superstaq, a quantum software platform that optimizes the execution of quantum programs by tailoring to underlying hardware primitives. For benchmarks such as the Bernstein-Vazirani algorithm and the Qubit Coupled Cluster…
AMDAT (Amorphous Molecular Dynamics Analysis Toolkit) is an open-source C++ toolkit for post-processing molecular dynamics trajectories, focused on high-performance static and dynamic analyses of amorphous, glassy, and polymer materials,…
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…