The Theory of Ewald Summation Applied to QM/MM Systems
Zachary C. Holden · OhioLink ETD Center (Ohio Library and Information Network) · 2012
Theoretical models of condensed phases can be quite large and computationally expensive because of the number of atoms used.The computational expense has been resolved due to QM-MM methods; however, the number of atoms can still be quite large.Periodic boundary conditions can be used to propagate a system in space without explicitly representing atoms.Periodic boundary conditions can be used with QM-MM methods by making the appropriate changes to the Fock matrix.The change is a result of performing a modified Ewald summation using the QM atoms.This combined Ewald QM-MM method is a way to theoretically construct condensed phase systems without explicitly specifying an overabundance of atoms.The method can then be applied to various types of systems that are sensitive to their environments.A macrocell showing replicas of the QM/MM simulation cell. . . . .