Figure 4.

Contributions to the time for building an initial AX vector in CIS and TD-BLYP. Ten initial X vectors are created based on the MO energy gap, and the timing reported is the average time for building AX for those 10 vectors. The timings are obtained on a dual Intel Xeon X5570 platform with 72 GB RAM using 8 Tesla C1060 GPUs. Data (symbols) are fit to power law (solid line, fitting parameters in inset). Fewer points are included for the TD-BLYP timings because the SCF procedure does not converge for the solvated PYP chromophore with a large number of waters or for the full PYP protein.