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We report here the development of hybrid quantum mechanics/molecularmechanics (QM/MM) interface between the plane-wave density functional theorybased CPMD code and the empirical force-field based GULP code for modelingperiodic solids and surfaces. The hybrid QM/MM interface is based on theelectrostatic coupling between QM and MM regions. The interface is designed forcarrying out full relaxation of all the QM and MM atoms during geometryoptimizations and molecular dynamics simulations, including the boundary atoms.Both Born-Oppenheimer and Car-Parrinello molecular dynamics schemes are enabledfor the QM part during the QM/MM calculations. This interface has the advantageof parallelization of both the programs such that the QM and MM forceevaluations can be carried out in parallel in order to model large systems. Theinterface program is first validated for total energy conservation and parallelscaling performance is benchmarked. Oxygen vacancy in {\alpha}-cristobalite isthen studied in detail and the results are compared with a fully QM calculationand experimental data. Subsequently, we use our implementation to investigatethe structure of rhodium cluster (Rh$_n$ ; $n$=2 to 6) formed fromRh(C$_2$H$_4$)$_2$ complex adsorbed within a cavity of Y-zeolite in a reducibleatmosphere of H$_2$ gas.

CPMD/GULP QM/MM Interface for Modeling Periodic Solids: Implementation and its Application in the Study of Y-Zeolite Supported Rh$_n$ Clusters