相关论文: Sarkas: A Fast Pure-Python Molecular Dynamics Suit…
The recomputability and reproducibility of results from scientific software requires access to both the source code and all associated input and output data. However, the full collection of these resources often does not accompany the key…
Unsupervised machine learning has recently gained much attention in the field of molecular dynamics (MD). Particularly, dimensionality reduction techniques have been regularly employed to analyze large volumes of high-dimensional MD data to…
Color programmers manipulate lights, materials, and the resulting colors from light-material interactions. Existing libraries for color programming provide only a thin layer of abstraction around matrix operations. Color programs are, thus,…
We present qrpca, a fast and scalable QR-decomposition principal component analysis package. The software, written in both R and python languages, makes use of torch for internal matrix computations, and enables GPU acceleration, when…
Zernike polynomials serve as an orthogonal basis on the unit disc, and have proven to be effective in optics simulations, astrophysics, and more recently in plasma simulations. Unlike Bessel functions, Zernike polynomials are inherently…
Fluid flow simulation is a highly active area with applications in a wide range of engineering problems and interactive systems. Meshless methods like the Moving Particle Semi-implicit (MPS) are a great alternative to deal efficiently with…
High-temperature superconducting (HTS) magnets and other advances have led to renewed interest in magnetic mirrors for fusion energy. The non-Maxwellian nature of mirror plasmas necessitates kinetic modeling to predict, optimize and design…
The library scikit-fda is a Python package for Functional Data Analysis (FDA). It provides a comprehensive set of tools for representation, preprocessing, and exploratory analysis of functional data. The library is built upon and integrated…
Numerical heating in particle-in-cell (PIC) codes currently precludes the accurate simulation of cold, relativistic plasma over long periods, severely limiting their applications in astrophysical environments. We present a spatially…
We introduce a modified and simplified version of the pre-existing fully parallelized three-dimensional Navier--Stokes flow solver known as TPLS. We demonstrate how the simplified version can be used as a pedagogical tool for the study of…
This paper presents a lightweight, open-source and high-performance python package for solving peridynamics problems in solid mechanics. The development of this solver is motivated by the need for fast analysis tools to achieve the large…
SALMON (Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience, http://salmon-tddft.jp) is a software package for the simulation of electron dynamics and optical properties of molecules, nanostructures, and crystalline solids…
We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn-Sham density functional theory calculations for isolated systems such as molecules as well as extended systems such as crystals and surfaces,…
Programmable arrays of hundreds of Rydberg atoms have recently enabled the exploration of remarkable phenomena in many-body quantum physics. In addition, the development of high-fidelity quantum gates are making them promising architectures…
Creating a highly parallel and flexible discrete element software requires an interdisciplinary approach, where expertise from different disciplines is combined. On the one hand domain specialists provide interaction models between…
Perturbative treatments of the lattice dynamics are widely successful for many crystalline materials, their applicability is, however, limited for strongly anharmonic systems, metastable crystal structures and liquids. The full dynamics of…
Numerical simulations are a powerful tool to study quantum systems beyond exactly solvable systems lacking an analytic expression. For one-dimensional entangled quantum systems, tensor network methods, amongst them Matrix Product States…
When modeling complex, hierarchical, and time-dynamic systems, such as biological systems, good computational tools are essential. Current tools, while powerful, often lack comprehensive frameworks for modular model composition,…
Operator-splitting methods are widespread in the numerical solution of differential equations, especially the initial-value problems in ordinary differential equations that arise from a method-of-lines discretization of partial differential…
QC Lab is an open-source Python package for QC dynamics simulations aimed to promote the development of QC algorithms, and their application to a wide variety of relevant model problems. It follows a modular design that facilitates…