After decades of waiting, computational chemistry for the masses is finally here. Our brief
review on free and open source software (FOSS) packages points out the existence of …

Over the past two decades, following the early developments on maximally localized
Wannier functions, an ecosystem of electronic-structure simulation techniques and software …

Machine learning (ML) methods are being used in almost every conceivable area of
electronic structure theory and molecular simulation. In particular, ML has become firmly …

The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …

Electronic structure calculations have been instrumental in providing many important
insights into a range of physical and chemical properties of various molecular and solid …

The expansive production of data in materials science, their widespread sharing and
repurposing requires educated support and stewardship. In order to ensure that this need …

TREXIO is an open-source file format and library developed for the storage and
manipulation of data produced by quantum chemistry calculations. It is designed with the …

Computational simulation has become accepted as a third mode of discovery, together with
theory and experimentation, 1 and atomistic molecular simulation is one of the most widely …

A scalable, reusable, and broad-coverage unified material knowledge representation shows
its importance and will bring great benefits to data sharing among materials communities. A …

Forte is an open-source library specialized in multireference electronic structure theories for
molecular systems and the rapid prototy** of new methods. This paper gives an overview …