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The Random Phase Approximation (RPA) for correlation energy in the grid-basedprojector augmented wave (gpaw) code is accelerated by porting to the GraphicsProcessing Unit (GPU) architecture. The acceleration is achieved by groupingindependent vectors/matrices and transforming the implementation from beingmemory bound to being computation/latency bound. With this approach, both theCPU and GPU implementations have been enhanced. We tested the GPUimplementation on a few representative systems: molecules (O2), bulk solids(Li2O and MoO3) and molecules adsorbed on metal surfaces (N2/Ru(0001) andCO/Ni(111)). Improvements from 10+ to 40+ have been achieved (8-GPUs versus8-CPUs). A realistic RPA calculation for CO/Ni(111) surface can be finished in5.5 h using 8 GPUs. It is thus promising to employ non-self-consistent RPA forroutine surface chemistry simulations.

Graphics Processing Unit acceleration of the Random Phase Approximation in the projector augmented wave method