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Calculating optical absorption spectra for large systems using linear-scaling density functional theory

✍ Scribed by Ratcliff, Laura E.; Hine, Nicholas D. M.; Haynes, Peter D.

Book ID
121871726
Publisher
The American Physical Society
Year
2011
Tongue
English
Weight
885 KB
Volume
84
Category
Article
ISSN
1098-0121

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A rigorous approach of density functional theory DFT for open-shell Ž . multifermionic systems is devised, using a local-scaling transformation LST scheme Ž . N involving a single scalar function f r . Within the orbit induced by a model wave Ž . function MWF ⌿, the total energy of space or spin de