Creating computer software for quantum chemistry involves a tremendous investment of human effort.  Large, feature-rich quantum chemistry programs require many person-years of programming.  As new hardware paradigms and new theoretical methods have emerged, quantum chemistry software has struggled to keep pace.  Software development could be greatly accelerated if duplication of effort were minimized through the use of reusable software components that are designed from the very beginning to be used in multiple quantum chemistry programs.  I will outline recent efforts by my group and our collaborators to develop reusable libraries for rank reduction methods (e.g., density fitting) and generalized Coulomb and exchange matrices.

Sustainable software components for quantum chemistry

248th National Meeting (2014)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.