A DENSITY-MATRIX DIVIDE-AND-CONQUER APPROACH FOR ELECTRONIC STRUCTURE CALCULATIONS OF LARGE MOLECULES

摘要

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. (C) 1995 American Institute of Physics. [References: 22]