BEGIN:VCALENDAR
PRODID:-//Microsoft Corporation//Outlook MIMEDIR//EN
VERSION:1.0
BEGIN:VEVENT
DTSTART:20151118T173000Z
DTEND:20151118T180000Z
LOCATION:17AB
DESCRIPTION;ENCODING=QUOTED-PRINTABLE:ABSTRACT: The capabilities of CP2K, a density-functional theory package and OMEN, a nano-device simulator, are combined to study transport phenomena from first-principles in unprecedentedly large nanostructures. Based on the Hamiltonian and overlap matrices generated by CP2K for a given system, OMEN solves the Schr"odinger=0Aequation with open boundary conditions (OBCs) for all possible electron momenta and energies. To accelerate this core operation a robust algorithm called SplitSolve has been developed. It allows to simultaneously treat the OBCs on CPUs and the Schr"odinger equation on GPUs, taking advantage of hybrid nodes. Our key achievements on the Cray-XK7 Titan are (i) a reduction in time-to-solution by more than one order of magnitude as compared to standard methods, enabling the simulation of structures with more than 50000 atoms, (ii) a parallel efficiency of 97% when scaling from 756 up to 18564 nodes, and (iii) a sustained performance of 14.1 DP-PFlop/s.
SUMMARY:Pushing Back the Limit of Ab-initio Quantum Transport  Simulations on Hybrid Supercomputers
PRIORITY:3
END:VEVENT
END:VCALENDAR