Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: First-principles scheme for spectral adjustment in nanoscale transport   We implement a general method for correcting the low-bias transport
properties of nanoscale systems within an ab-initio methodology based on linear
combinations of atomic orbitals. We show how the typical problem of an
underestimated HOMO-LUMO gap can be corrected, leading to quantitative and
qualitative agreement with experiments. We show that an alternative method
based on calculating the position of the relevant transport resonances and
fitting them to Lorentzians can significantly underestimate the conductance and
does not accurately reproduce the electron transmission coefficient between
resonances. We compare this simple method in an ideal system of a benzene
molecule coupled to featureless leads to more sophisticated approaches such as
$GW$ and find a rather good agreement between both. We also present results for
a benzene-dithiolate molecule between gold leads, where we study different
coupling configurations for straight and tilted molecules, and show that this
method yields the observed evolution of two-dimensional conductance histograms.
We also explain the presence of low conductance zones in such histograms by
taking into account different coupling configurations.

33
The categories of this paper are: plasm-ph
13
The categories of this paper are: quant-ph
7
The categories of this paper are: hep-th
14
The categories of this paper are: math-ph
6
The categories of this paper are: astro-ph
34
The categories of this paper are: chem-ph
17
The categories of this paper are: q-fin
1
The categories of this paper are: cs
31
The categories of this paper are: ao-sci
35
The categories of this paper are: mtrl-th
19
The categories of this paper are: eess
27
The categories of this paper are: comp-gas
2
The categories of this paper are: math
26
The categories of this paper are: bayes-an
18
The categories of this paper are: econ
32
The categories of this paper are: atom-ph