Array programming provides a powerful, compact and expressive syntax for accessing,
manipulating and operating on data in vectors, matrices and higher-dimensional arrays …

Harmonic, quasi-harmonic, and anharmonic phonon properties of crystals are getting to be
better predicted using first-principles phonon calculations by virtue of the progress of the …

Data-driven discovery is revolutionizing how we model, predict, and control complex
systems. Now with Python and MATLAB®, this textbook trains mathematical scientists and …

We present CasADi, an open-source software framework for numerical optimization. CasADi
is a general-purpose tool that can be used to model and solve optimization problems with a …

The use of quantum computing for machine learning is among the most exciting prospective
applications of quantum technologies. However, machine learning tasks where data is …

QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …

A discussion of many of the recently implemented features of GAMESS (General Atomic and
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …

Bridging cultures that have often been distant, Julia combines expertise from the diverse
fields of computer science and computational science to create a new approach to …

We describe PTRAJ and its successor CPPTRAJ, two complementary, portable, and freely
available computer programs for the analysis and processing of time series of three …

SIMPLE aerodynamic configurations under even modest conditions can exhibit complex
flows with a wide range of temporal and spatial features. It has become common practice in …