Microiterative QM/MM Optimisation for Materials Chemistry
A dCSE Project

Thomas W. Keal
STFC Daresbury Laboratory


Microiterative optimisation methods have been implemented in the DL-FIND optimisation library for use in combined quantum mechanical/molecular mechanical (QM/MM) calculations using the ChemShell computational chemistry environment. Microiterative techniques reduce the number of expensive QM optimisation steps required by relaxing the MM environment fully after every QM step. An electrostatic potential fit is used to approximate the MM region during the environmental relaxation. Microiterative optimisation has been implemented for minimisation, transition state optimisation using the P-RFO and dimer methods, and reaction path optimisation using the nudged elastic band method. The microiterative techniques will be used to run large-scale heterogeneous catalysis simulations more efficiently on HECToR.

Tom Keal 2013-06-04