title: Preselective Screening for Linear-Scaling Exact Exchange-Gradient Calculations for Graphics Processing Units and General Strong-Scaling Massively Parallel Calculations.
abstract: We present an extension of our recently presented PreLinK scheme (J. Chem. Phys. 2013, 138, 134114) for the exact exchange contribution to nuclear forces. The significant contributions to the exchange gradient are determined by preselection based on accurate shell-pair contributions to the SCF exchange energy prior to the calculation. Therefore, our method is highly suitable for massively parallel electronic structure calculations because of an efficient load balancing of the significant contributions only and an unhampered control flow. The efficiency of our method is shown for several illustrative calculations on single GPU servers, as well as for hybrid MPI/CUDA parallel calculations with the largest system comprising 3369 atoms and 26952 basis functions.
authors.affiliation: Department of Chemistry and Center for Integrated Protein Science (CIPSM), University of Munich (LMU) , D-81377 München, Germany.
authors.forename: Jörg
authors.initials: J
authors.lastname: Kussmann
authors.affiliation: Department of Chemistry and Center for Integrated Protein Science (CIPSM), University of Munich (LMU) , D-81377 München, Germany.
authors.forename: Christian
authors.initials: C
authors.lastname: Ochsenfeld
mesh_terms: D000465:Algorithms; D003196:Computer Graphics; D004583:Electrons; D015394:Molecular Structure; D011789:Quantum Theory