"High-Accuracy and High-Performance Quantum Mechanical Methods for Nanomaterials and Biomolecules: A Fragmentation Approach"

Abstract: "By leveraging the 'near-sightedness' of chemical interactions, fragmentation approaches divide large, complex systems — spanning nanoscale and beyond — into chemically meaningful fragments. These methods use a many-body expansion to approximate the properties of the entire system, enabling efficient utilization of the heterogeneous architectures found in state-of-the-art supercomputers. In this talk, I will highlight two such fragmentation methods: the Fragment Molecular Orbital (FMO) method and the Effective Fragment Molecular Orbital (EFMO) method. Their applications to protein-ligand interactions and heterogeneous catalysis on mesoporous silica nanoparticle surfaces will be demonstrated."