Benchmarking the MBE, FMO, and CPF GPU-Accelerated Fragmentation Methods for Accuracy and Parallel Time-to-Solution

We present an accuracy analysis of several fragmenta- tion methods including the embedding-free Many Body Expansion (MBE), the electrostatically-embedded MBE (EE-MBE), the Fragment Molecular Orbital (FMO) and the presently introduced Coulomb Per- turbed Fragmentation (CPF) method. We show that the iterative correction to the electrostatic potential in FMO introduces little to no accuracy gains when com- pared to the non-iterative EE-MBE and CPF methods. Additionally, we present performance comparisons of GPU accelerated implementations of most of these methods and show that MBE4 is not only more ac- curate than FMO3 but, when sufficient parallelism is provided, it is also faster.