Local Hybrid Divide-and-Conquer Method for the Computation of Medium and Large Molecules

A local hybrid divide-and-conquer method (LHDC) which combines the high accuracy of sophisticated wave function theory (WFT) methods and the low cost of density functional theory (DFT) has been proposed for computational studies of medium and large molecules. In the method, a large system is divided into small subsystems for which the coefficients of the exchange functional in a hybrid functional are first optimized according to the energy calculated by an accurate WFT method. The hybrid coefficients are then used to evaluate the energy of the whole system. The method not only can reproduce the total energies of the chosen WFT method in good accuracy but also provides electronic structure information for the entire system.