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Effects of self-interaction corrections on the transport properties of phenyl-based molecular junctions

Physical Review B, no. 15 (2008)

Cited by: 125|Views9
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In transport calculations for molecular junctions based on density functional theory the choice of exchange and correlation functional may dramatically affect the results. In particular local and semi-local functionals tend to over-delocalize the molecular levels thus artificially increasing their broadening. In addition the same molecula...More

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