From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape

Since the advent of the first computers, chemists have been at the forefront of using computers to understand and solve complex chemical problems. As the hardware and software have evolved, so have the theoretical and computational chemistry methods and algorithms. Parallel computers clearly changed the common computing paradigm in the late 1970s and 80s, and the field has again seen a paradigm shift with the advent of graphical processing units. This review explores the challenges and some of the solutions in transforming software from the terascale to the petascale and now to the upcoming exascale computers. While discussing the field in general, NWCHEM and its redesign, NWCHEMEX, will be highlighted as one of the early codesign projects to take advantage of massively parallel computers and emerging software standards to enable large scientific challenges to be tackled.

Automated summary

Chemists have been utilizing computers since the beginning to understand and solve complex chemical problems. With advancements in hardware and software, the field of theoretical and computational chemistry has evolved. Transitioning software from terascale to petascale and now to exascale computers presents challenges and opportunities for tackling large scientific challenges. One example highlighted is the NWCHEM and its redesign, NWCHEMEX, which is a codesign project aiming to take advantage of massively parallel computers and emerging software standards.