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Evaluation of computational aspects of a modified CS-LCAO-SCF-CO strategy for electronic structure calculations of extended model chains (1984)

Delhalle, Joseph ; Fripiat, Joseph G. ; Harris, Frank E.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 26 (1984), S. 141-152

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: An analysis is made of the mathematical and computational implications of a recently proposed scheme to calculate the electronic structure of chainlike systems without explicit use of the LCAO density matrix elements. The infinite chain of hydrogen atoms is chosen as a simple test case illustrating the underlying difficulties associated with the scheme. It turns out that the positive features that have motivated the development of this approach do not balance the numerical difficulties. It seems unlikely that, in routine applications, the new strategy will become a real competitor to the existing programs.

Zusätzliches Material: 1 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560260817

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