Literature DB >> 21231333

Are Kohn-Sham conductances accurate?

H Mera1, Y M Niquet.   

Abstract

We use Fermi-liquid relations to address the accuracy of conductances calculated from the single-particle states of exact Kohn-Sham (KS) density functional theory. We demonstrate a systematic failure of this procedure for the calculation of the conductance, and show how it originates from the lack of renormalization in the KS spectral function. In certain limits this failure can lead to a large overestimation of the true conductance. We also show, however, that the KS conductances can be accurate for single-channel molecular junctions and systems where direct Coulomb interactions are strongly dominant.

Entities:  

Year:  2010        PMID: 21231333     DOI: 10.1103/PhysRevLett.105.216408

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  2 in total

1.  Can molecular projected density of states (PDOS) be systematically used in electronic conductance analysis?

Authors:  Tonatiuh Rangel; Gian-Marco Rignanese; Valerio Olevano
Journal:  Beilstein J Nanotechnol       Date:  2015-06-02       Impact factor: 3.649

2.  Edge Effect in Electronic and Transport Properties of 1D Fluorinated Graphene Materials.

Authors:  Jingjing Shao; Beate Paulus
Journal:  Nanomaterials (Basel)       Date:  2021-12-30       Impact factor: 5.076

  2 in total

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