Abstract
A new formalism for the SCF-Xα-SW model suitable for treatment of some large molecular systems or atomic clusters is presented via the efficient recursive aggregate T-matrix algorithms developed recently in electromagnetics. The space is divided into two regions and the original problem is treated as a two-body scattering problem: one scatterer is an assembly of the N atoms characterized by the aggregate T-matrix, the other is the outer sphere in the muffin tin approximation. This method reduces the order of the secular matrix and the computational complexity of the homogeneous linear system of equations.
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