Taxol speedup
In our recently submitted paper (R. Olivares-Amaya et al, JCTC), the Alan Aspuru-Guzik group has presented a new implementation of the quantum chemistry method RI-MP2 (resolution-of-the-identity second-order Møller-Plesset perturbation theory) accelerated using GPUs and the MGEMM library published on this website. For the 168-atom valinomycin molecule in a cc-pVDZ basis set, we observed [click on link for more...]
