We have implemented and tested a frozen density matrix (FDM) approximation to the basic divide and conquer
(DC) semiempirical algorithm. Molecular dynamics and Monte Carlo simulations were performed to estimate
the advantages of the method. Results were compared to those obtained from the original DC method and the
combined quantum mechanical/molecular mechanical (QM/MM) method. We found that the FDM approximation speeds DC calculations up significantly, while only introducing small errors. We also found that the
FDM DC scheme performs better that the standard QM/MM approach in terms of defining the electronic and
structural properties of the systems studied herein.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.