Kavli Affiliate: David Muller | Summary:Predicting the atomic structure of large systems requires simultaneous exploration of atomic positions, species, and, generally, the number of atoms. The combinatorial growth of possible arrangements can make this search difficult even for standard genetic algorithms. We introduce Hereditary Effective Atom Theory (HEAT), which integrates Effective Atom Theory into a […]
Continue.. Hereditary Effective Atom Theory for Large-Scale Atomic Structure Prediction