Search · four archives
Search · four archives
13 papers · ranked by Valyu relevance
Pauli Virtanen, Ralf Gommers, Travis E. Oliphant, Matt Haberland + 107 more
'Tyler Reddy' 'David Cournapeau' 'Evgeni Burovski' 'Pearu Peterson' 'Warren Weckesser' 'Jonathan Bright' 'Stéfan van der Walt' 'Matthew Brett' 'Joshua Wilson' 'K. Jarrod Millman' 'Nikolay Mayorov' 'Andrew Nelson' 'Eric D. Jones' 'Robert Kern' 'Eric R. Larson' 'CJ Carey' 'İlhan Polat' 'Yu Feng' 'Eric Moore' 'Jake…
C. R. Harris, K. Jarrod Millman, Stéfan van der Walt, Ralf Gommers + 22 more
'Pauli Virtanen' 'David Cournapeau' 'Eric Wieser' 'Julian Taylor' 'Sebastian Berg' 'Nathaniel J. Smith' 'Robert Kern' 'Matti Picus' 'Stephan Hoyer' 'M. H. van Kerkwijk' 'Matthew Brett' 'Allan Haldane' 'Jaime Fernández del Río' 'Mark Wiebe' 'Pearu Peterson' 'P Gerard-Marchant' 'Kevin Sheppard' 'Tyler Reddy' 'Warren…
Amina Kammoun, Rim Slama, Hedi Tabia, Tarek Ouni + 1 more
Python has become the de facto language for scientific computing. Programming in Python is highly productive, mainly due to its rich science-oriented software ecosystem built around the NumPy module. As a result, the demand for Python support in High Performance Computing (HPC) has skyrocketed. However, the Python…
Idil Ismail, Shayantan Chaudhuri, Dylan B. Morgan, Christopher D. Woodgate + 4 more
'Christopher D. Woodgate' 'Ziad Fakhoury' 'James M. Targett' 'Charlie Pilgrim' 'Carlo Maino'] This article is intended as a guide for new graduate students in the field of computational science. With the increasing influx of students from diverse backgrounds joining the ever-popular field, this short guide aims to help…
Ewan S. Douglas, Marshall D. Perrin
Accurately predicting the performance of coronagraphs and tolerancing optical surfaces for high-contrast imaging requires a detailed accounting of diffraction effects. Unlike simple Fraunhofer diffraction modeling, near and farfield diffraction effects, such as the Talbot effect, are captured by plane-to-plane…
D. M. Faes
The use of Python is noticeably growing among the scientific community, and Astronomy is not an exception. The power of Python consists of being an extremely versatile high-level language, easy to program that combines both traditional programming and data reduction and analysis tools. Here I make a brief introduction…
Authors not listed
With the rapid growth of chemical data and information, there is an increasing need for chemistry undergraduates to master Python tools for analyzing large chemical datasets and extracting key or feature information. Currently, more than 100,000 types of metal-organic frameworks (MOFs), as the material recently awarded…
Authors not listed
The field of chemical reaction dynamics has evolved considerably since its inception, driven by advances in computational power and theoretical methodologies. While ab initio molecular dynamics (AIMD) simulations offer high accuracy by computing forces directly from electronic structure theory, its high computational…
Authors not listed
Molecular Dynamics (MD) simulations are essential for studying the time evolution of molecular systems. Still, their efficiency is often bottlenecked by file-based Inter-Process Communication (IPC) between MD and Electronic Structure (ES) programs. We present a socket-based IPC implementation that dramatically…
Madushanka Manathunga, Hasan Metin Aktulga, Andreas W. Goetz, Kenneth M. Merz + 1 more
We have ported and optimized the GPU accelerated QUICK and AMBER based ab initio QM/MM implementation on AMD GPUs. This encompasses the entire Fock matrix build and force calculation in QUICK including one-electron integrals, two-electron repulsion integrals, exchange-correlation quadrature, and linear algebra…
Raphaël Robidas, Claude Legault
Computational chemistry is an increasingly active field due to the improvement of computing resources and theoretical tools. However, its use remains usually limited to technically-inclined users due to the technical challenges of preparing, launching and analyzing calculations. In this context, we have developed…
Oliver Lee, Malte Gather, Eli Zysman-Colman
We describe a new tool for the efficient management of computational chemistry. Digichem is a program that automates and simplifies nearly the entire computational pipeline, including large-scale batch submission of calculations, analysis and results parsing, the generation of 3D density plots and 2D graphs of…
Authors not listed
Computing electrostatic interactions remains the bottleneck of molecular dynamics (MD) simulations despite more than a century of effort in developing methods to accelerate the calculation. Previously we have developed the Spherical Grid and Treecode (SGT) and Gauss-Legendre-Spherical-t (GLST) algorithms for…