ABSTRACT

We review recent progress in the methodology of hybrid quantum/classical (QM/MM) atomistic simulations for solid-state systems, from the earliest reports in 1993 up to the latest results. A unified terminology is defined into which the various and disparate schemes fit, based on whether the information from the QM and MM calculations is combined at the level of energies or forces. We discuss the pertinent issues for achieving 'seamless' coupling, the advantages and disadvantages of the proposed schemes and summarize the applications and scientific results that have been obtained to date.