Electronic Structure Software 2.0

Thanks to decades of effort by the electronic structure community, and numerous theoretical and algorithmic advances, many of them published in The Journal of Chemical Physics, researchers now have access to powerful software for calculating energetics and properties of molecules and materials. Current software provides a wide array of capabilities, from very accurate computations on small systems, to more approximate computations on very large systems. Reaction energies, dynamics, and spectroscopic properties are all within reach.

This Special Topic aims to provide an overview of the available electronic structure packages, their functionalities, and what makes each package unique. It follows an earlier Special Topic published in 2020 in JCP and will provide a more up-to-date view of the field.
We seek contributed articles on software packages for electronic structure, including both major “general-purpose” codes and more focused programs and analysis tools. Articles should include a brief summary of the theory that underlies each package, of its main purpose and capabilities, and some discussion of how well the package succeeds at its goals (e.g., some illustrative applications). Discussion of software engineering strategies used in the development of the package, algorithmic or numerical implementation considerations, and current or future areas of development are welcome.