✦ LIBER ✦
New formalism for the SCF-Xα-SW model with application to large molecular systems or atomic clusters
✍ Scribed by Wei Ren; Z. Liu; H. Ho
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 258 KB
- Volume
- 201
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
A new formalism for the SCF-Xcx-SW model suitable for treatment of some large molecular systems or atomic clusters is presented via the efficient recursive awegate T-matrix algorithms developed recently in electromagnet&. The space is divided into two retions and the original problem is treated as a two-body scattering problem: one scatterer is au 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.