correlation energy [1], as executed in Q-Chem, is implemented for use in a graphical
processing unit (GPU). Our approach adds new routines to the library initially developed by
Aspuru-Guzik and co-workers [2, aiming at maximization of bandwidth and performance, by
taking advantage of the asynchronous CPU-GPU communication capability of modern
GPUs. These changes permit an almost six-fold acceleration in the correlation energy …