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Dynamical Corrections to the DFT-LDA Electron Conductance in Nanoscale Systems

Sai, Na and Zwolak, Michael and Vignale, Giovanni and Di Ventra, Massimiliano (2005) Dynamical Corrections to the DFT-LDA Electron Conductance in Nanoscale Systems. Physical Review Letters, 94 (18). Art. No. 186810. ISSN 0031-9007. doi:10.1103/PhysRevLett.94.186810.

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Using time-dependent current-density functional theory, we derive analytically the dynamical exchange-correlation correction to the dc conductance of nanoscale junctions. The correction pertains to the conductance calculated in the zero-frequency limit of time-dependent density functional theory within the adiabatic local-density approximation. In particular, we show that in linear response, the correction depends nonlinearly on the gradient of the electron density; thus, it is more pronounced for molecular junctions than for quantum point contacts. We provide specific numerical examples to illustrate these findings.

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Additional Information:©2005 The American Physical Society (Received 3 November 2004; published 12 May 2005) We acknowledge support from the NSF Graduate program (M.Z.), NSF Grant No. DMR-0313681 (G.V.), and NSF Grant No. DMR-0133075 (M.D.). See Also: Comment on “Dynamical Corrections to the DFT-LDA Electron Conductance in Nanoscale Systems”. J. Jung, P. Bokes, and R. W. Godby Phys. Rev. Lett. 98, 259701 (2007) Sai et al. Reply: Na Sai, Michael Zwolak, Giovanni Vignale et al. Phys. Rev. Lett. 98, 259702 (2007)
Subject Keywords:density functional theory; exchange interactions (electron); electron correlations; nanostructured materials; quantum point contacts; electrical conductivity
Issue or Number:18
Record Number:CaltechAUTHORS:SAIprl05
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:8459
Deposited By: Archive Administrator
Deposited On:14 Aug 2007
Last Modified:08 Nov 2021 20:50

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