Implementation and Testing of a Frozen Density Matrix−Divide and Conquer Algorithm

摘要: The authors have implemented and tested a frozen density matrix (FDM) approximation to the basic divide conquer (DC) semiempirical algorithm. Molecular dynamics Monte Carlo simulations were performed estimate advantages of method. Results compared those obtained from original DC method combined quantum mechanical/molecular mechanical (WM/MM) found that FDM speeds calculations up significantly, while only introducing small errors. They also scheme performs better than standard QM/MM approach in terms defining electronic structural properties systems studied herein.