Besides the solid suite of experimental resources, the CMC also has a solid theoretical/computational component performing density functional theory (DFT) calculations and other computational modeling techniques.

A 120-core general-purpose cluster outfitted with graphic processing units is housed in the Dr. Mario Borunda computational lab. This GP-GPU Cluster consists of ten compute nodes, each equipped with the following: Intel Core i7-3930K Sandy Bridge 3.2 GHz processor, 1 TB hard drive + 256 GB solid-state HD, 32 GB SDRAM, 1 NVIDIA Tesla C2075 GPU card (448 CUDA cores running at 575 MHz and 6 GB RAM), and 1 NVIDIA GeForce GTX 660 TI GPU card (1344 CUDA cores running at 915 MHz and 3 GB RAM). Each node has two stand-alone GPUs; our cluster has a total of 17,920 CUDA cores optimized for highly parallelized calculations.