English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

We implement a general method for correcting the low-bias transportproperties of nanoscale systems within an ab-initio methodology based on linearcombinations of atomic orbitals. We show how the typical problem of anunderestimated HOMO-LUMO gap can be corrected, leading to quantitative andqualitative agreement with experiments. We show that an alternative methodbased on calculating the position of the relevant transport resonances andfitting them to Lorentzians can significantly underestimate the conductance anddoes not accurately reproduce the electron transmission coefficient betweenresonances. We compare this simple method in an ideal system of a benzenemolecule coupled to featureless leads to more sophisticated approaches such as$GW$ and find a rather good agreement between both. We also present results fora benzene-dithiolate molecule between gold leads, where we study differentcoupling configurations for straight and tilted molecules, and show that thismethod yields the observed evolution of two-dimensional conductance histograms.We also explain the presence of low conductance zones in such histograms bytaking into account different coupling configurations.

First-principles scheme for spectral adjustment in nanoscale transport