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Numerical challenges in the application of density functional theory to biology and nanotechnology

โœ Scribed by Frink, L J D; Salinger, A G; Sears, M P; Weinhold, J D; Frischknecht, A L

Book ID
120971293
Publisher
Institute of Physics
Year
2002
Tongue
English
Weight
452 KB
Volume
14
Category
Article
ISSN
0953-8984

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Limitations of density functional theory
Limitations of density functional theory in application to degenerate states
โœ Bersuker, Isaac B. ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 238 KB ๐Ÿ‘ 2 views

It is shown that the claims that density functional theory DFT can handle orbitally degenerate states are ungrounded. The constraint search formulation of DFT allows one to determine a set of densities and eigenvalues for the degenerate term that, however, are neither observables, nor can they be us