Automatic code generation for quantum chemistry applications
Grzegorz Mazur, Marcin Makowski, Roman Łazarski +3 more
Abstract A unified, computer algebra system‐based scheme of code‐generation for computational quantum‐chemistry programs is presented. Generation of electron‐repulsion integrals and their derivatives as well as exchange‐correlation potential and its derivatives is discussed. Application to general‐purpose computing on graphics processing units is considered.
International Journal of Quantum Chemistry•Jun 27, 2016•4 citations