HYBRID-PARALLEL FORMULATION OF FUNDAMENTAL QUANTUM-CHEMICAL ALGORITHMS

Hybrid-parallel variants of Hartree-Fock, Kohn-Sham and Møller-Plesset second-level perturbationtheory are described. Their efficiency with respect to the serial and MPI-basedparallel implementations are measured and briefly analyzed. It is shown that while hybridparallelization provide increased efficiency in all cases, the magnitude of the effect stronglydepends on the features of the particular algorithm