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.