2024-03-29T04:50:54Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/949652016-02-18T03:02:38Zcom_10261_115com_10261_3col_10261_368
00925njm 22002777a 4500
dc
Kurth, S.
author
Stefanucci, Gianluca
author
2013
For molecules weakly coupled to leads the exact linear Kohn-Sham (KS) conductance can be orders of magnitude larger than the true linear conductance due to the lack of dynamical exchange-correlation (xc) corrections. In this work we show how to incorporate dynamical effects in KS transport calculations. The only quantity needed is the static xc potential in the molecular junction. Our scheme provides a comprehensive description of Coulomb blockade without breaking the spin symmetry. This is explicitly demonstrated in single-wall nanotubes where the corrected conductance is in good agreement with experimental data whereas the KS conductance fails dramatically. © 2013 American Physical Society.
Physical Review Letters 111: 030601 (2013)
http://hdl.handle.net/10261/94965
10.1103/PhysRevLett.111.030601
http://dx.doi.org/10.13039/501100003407
http://dx.doi.org/10.13039/501100000782
http://dx.doi.org/10.13039/501100003086
Dynamical correction to linear kohn-sham conductances from static density functional theory