Accelerating DFT calculations using the Graphical Processor Unit

Abstract In this work we show how GPGPU, or General Processing on the Graphical Processor Unit, can be useful on scientific computing. In particular, we applied this technology to electronic structure calculations performed at the density functional theory (DFT) level. We started from an existing chemistry simulation program, and selectively replaced portions of it with GPU-oriented code. In energy calculations over fixed geometries, we achieved speedups of up to approximately five times, compared to the CPU version