화학공학소재연구정보센터
Journal of Chemical Physics, Vol.103, No.13, 5674-5678, 1995
A Density-Matrix Divide-and-Conquer Approach for Electronic-Structure Calculations of Large Molecules
A density matrix divide-and-conquer method is proposed for electronic structure calculation of large molecules. It is based on partition of density matrix and thus applicable to both density-functional and Hartree-Fock method. Compared to the original formulation with electron density, the present method is more efficient and as accurate.