Details

Autor(en) / Beteiligte

• Yang, Weitao
• Lee, Tai-Sung

Titel

A density-matrix divide-and-conquer approach for electronic structure calculations of large molecules

Ist Teil von

• The Journal of chemical physics, 1995-10, Vol.103 (13), p.5674-5678

Erscheinungsjahr

1995

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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.