Effective Fragment Molecular Orbital (EFMO) Method: Ab Initio-Based Fragmentation Approach for Large Systems

Accurately and efficiently modeling nanosized molecular clusters and beyond can now be achieved with an ab initio-based fragmentation approach, the effective fragment molecular orbital (EFMO) method. The computational bottlenecks of EFMO calculations are identified and the codes are ported to GPUs. The accuracy and efficiency of the method are substantially improved with several advancements including a multi-layer implementation. This talk will highlight several progresses made in order to simulate the reaction pathways occurring in mesoporous silica nanoparticles in the solvent.