We have developed a divide-conquer-recombine algorithmic framework for large spatiotemporal-scale quantum molecular dynamics (QMD) simulations. The scheme has achieved parallel efficiency as high as 0.984 on 786432 IBM BlueGene/Q processors for 39.8 trillion electronic degrees-of-freedom QMD in the framework of density functional theory. We will discuss several applications including (1) 16616-atom QMD simulation of rapid hydrogen production from water using metallic alloy nanoparticles, (2) 6400-atom nonadiabatic QMD simulation of exciton dynamics for efficient solar cells, and (3) self-healing in ceramic nanocomposites.

Large spatiotemporal-scale quantum molecular dynamics simulations: A divide-conquer-recombine approach

249th National Meeting (2015)

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