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

Authors
Jun Yan,
Lin Li,
Christopher O’Grady
Year of publication
2013
Journal
Computer Physics Communications
Issue
12
Volume
184
Starting page
2728
Ending page
2733
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.
Keywords
Graphics Processing Unit; Adiabatic connection fluctuation–dissipation theory; Random Phase Approximation
Funding sources
SUNCAT People