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

Jun Yan, Lin Li, Christopher O’Grady
Year of publication: 
Computer Physics Communications

The Random Phase Approximation (RPA) for correlation energy in the grid-based projector augmented wave (gpaw) code is accelerated by porting to the Graphics Processing Unit (GPU) architecture. The accel- eration is achieved by grouping independent vectors/matrices and transforming the implementation from being memory bound to being computation/latency bound. With this approach, both the CPU and GPU im- plementations have been enhanced. We tested the GPU implementation on a few representative systems: molecules (O2 ), bulk solids (Li2 O and MoO3 ) and molecules adsorbed on metal surfaces (N2 /Ru(0001) and CO/Ni(111)). Improvements from 10× to 40× have been achieved (8-GPUs versus 8-CPUs). A realistic RPA calculation for CO/Ni(111) surface can be finished in 5.5 h using 8 GPUs. It is thus promising to employ the non-self-consistent RPA for routine surface chemistry simulations.

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