Electronic: Exploitation of heterogeneous processor-coprocessor (CPU/CCPU) environments for high level ab initio electronic structure calculations

This project aims to boost performance of quantum chemistry programs by developing a library for evaluation of various algorithms on Intel Xeon Phi coprocessors, and in this way exploit computational resources provided by heterogeneous processor/coprocessors (CPU/CCPU) systems. As a first main algorithm in the new library we select our newly developed K4+MIRROR algorithm[1] for evaluation of two-electron integrals, which is the asymptotically fastest algorithm available for general contraction basis sets. It is expected that the new library will speed up computations of quantum chemistry by an order of magnitude (for two-electron integrals by up to 30 times), depending on the basis set and molecular system, and thus enable faster turn-around of electronic structure and molecular property computations at the density functional theory level and for various ab initio methods. The implementation of the new library will be carried out in close collaboration between SeRC core experts and quantum chemistry code developers in the electronic structure community of SeRC.

[1] Sandberg, J. A. R.; Rinkevicius, Z., An algorithm for the efficient evaluation of two-electron repulsion integrals over contracted Gaussian-type basis functions. The Journal of Chemical Physics 2012, 137 (23), 234105-10.