Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing Units.

We present an efficient method to evaluate Coulomb potential matrices using the resolution of identity approximation and semilocal exchange-correlation potentials on central (CPU) and graphics processing units (GPU). The new GPU-based RI-algorithm shows a high performance and ensures the favorable scaling with increasing basis set size as the conventional CPU-based method. Furthermore, our method is based on the J-engine algorithm [White; , Head-Gordon,