Nano-Bio Spectroscopy Group, Departamento de Física de Materiales, Universidad del País Vasco UPV/EHU, Centro Física de Materiales CSIC-UPV/EHU, Avenida Tolosa 72, E-20018 San Sebastián, Spain.
Phys Rev Lett. 2013 Jul 19;111(3):030601. doi: 10.1103/PhysRevLett.111.030601.
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.
对于与引线弱耦合的分子，由于缺乏动态交换相关（xc）修正，精确的线性 Kohn-Sham（KS）电导率可能比真实的线性电导率大几个数量级。在这项工作中，我们展示了如何在 KS 输运计算中纳入动态效应。所需的唯一量是分子结中的静态 xc 势。我们的方案在不破坏自旋对称性的情况下，提供了库仑阻塞的全面描述。这在单壁纳米管中得到了明确的证明，其中修正后的电导率与实验数据吻合良好，而 KS 电导率则急剧下降。
