We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-functional perturbation ...

Cyclops is a parallel (distributed-memory) numerical library for multidimensional arrays (tensors) in C++ and Python. Quick documentation links: C++ and Python. Broadly, Cyclops provides tensor ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Programming is a key transferable skill within the chemical sciences with applications ...

While C certainly deserves its place on the programming language Mount Rushmore, it is ill-equipped for growing codebases and multicore chips. As a result, Go came to fruition, mainly as a means of ...

While individuals fail to assess their mental health subjectively in their day-to-day activities, the recent development of consumer-grade wearable devices has enormous potential to monitor daily ...

This is the complete documentation for v2.0.0 of the package, released on 2026-05-11. OGRePy is a modern Python package for differential geometry and tensor calculus, designed to be both powerful and ...

Choosing a Java framework is not about which one is best, it's about accepting their tradeoffs of stability, flexibility and complexity. Here's how to evaluate each vs. your needs. Continue Reading ...

This is a long account of about the development of a software tool (bdsim) I've been working on for the last two years. It's become a passion project and a big sink of discretionary time (the one ...

The calculation of derivatives is ubiquitous in science and engineering. In thermodynamics, in particular, state properties can be expressed as derivatives of thermodynamic potentials. The manual ...

As with cells of other solid organs, neurons exist in a highly active medium, influenced by bioactive chemicals whose concentrations change rapidly through: (1) passive diffusion, (2) active deposit ...