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Evaluation of computational aspects of a modified CS‐LCAO‐SCF‐CO strategy for electronic structure calculations of extended model chains
Author(s) -
Delhalle Joseph,
Fripiat Joseph G.,
Harris Frank E.
Publication year - 1984
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560260817
Subject(s) - linear combination of atomic orbitals , scheme (mathematics) , simple (philosophy) , electronic structure , computer science , matrix (chemical analysis) , computational chemistry , statistical physics , mathematics , density functional theory , chemistry , physics , mathematical analysis , philosophy , epistemology , chromatography , basis set
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.