A simple energy-scaling scheme for fine-tuning empirical potentials for coupled quantum mechanical/molecular mechanical studies

Mismatches between empirical potentials and QM interactions can lead to unphysical behavior such as mechanical failure in defect-free regions of a sample modeled via MM methods (top figure). When the empirical potential is fine-tuned using the newly proposed energy-scaling scheme, fracture properly occurs in the defective region modeled by QM methods (bottom figure).