Electronic Structure Software

Thanks to decades of developments and countless theoretical, methodological and algorithmic advances, many of them published in The Journal of Chemical Physics, the electronic structure community now has a wonderfully diverse arsenal of software packages available for performing calculations on molecules and materials. The calculations that can be performed with these packages range from high level predictions of the ground and excited electronic states of gas phase molecules, to "ab initio molecular dynamics" simulations of condensed phase materials, to the calculation of spectroscopic properties and experimental observables. Results from these codes have transformed our understanding of molecules and materials, have helped to guide the development of new materials, and to interpret and understand countless experimental results. The purpose of this Special Topic is to provide a single volume overview of some of the available electronic structure packages, of their functionalities, and of what makes each package unique.

Guest Editors: Angelos Michaelides, David Manolopoulos, Todd Martinez and David Sherrill