Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: First-Principles Based Matrix-Green's Function Approach to Molecular
  Electronic Devices: General Formalism   Transport in molecular electronic devices is different from that in
semiconductor mesoscopic devices in two important aspects: (1) the effect of
the electronic structure and (2) the effect of the interface to the external
contact. A rigorous treatment of molecular electronic devices will require the
inclusion of these effects in the context of an open system exchanging particle
and energy with the external environment. This calls for combining the theory
of quantum transport with the theory of electronic structure starting from the
first-principles. We present a rigorous yet tractable matrix Green's function
approach for studying transport in molecular electronic devices, based on the
Non-Equilibrium Green's Function Formalism of quantum transport and the
density-functional theory of electronic structure using local orbital basis
sets. By separating the device rigorously into the molecular region and the
contact region, we can take full advantage of the natural spatial locality
associated with the metallic screening in the electrodes and focus on the
physical processes in the finite molecular region. This not only opens up the
possibility of using the existing well-established technique of molecular
electronic structure theory in transport calculations with little change, but
also allows us to use the language of qualitative molecular orbital theory to
interpret and rationalize the results of the computation. For the device at
equilibrium, our method provides an alternative approach for solving the
molecular chemisorption problem. For the device out of equilibrium, we show
that the calculation of elastic current transport through molecules, both
conceptually and computationally, is no more difficult than solving the
chemisorption problem.

25
The categories of this paper are: patt-sol
13
The categories of this paper are: quant-ph
6
The categories of this paper are: astro-ph
36
The categories of this paper are: cmp-lg
8
The categories of this paper are: hep-ex
18
The categories of this paper are: econ
32
The categories of this paper are: atom-ph
19
The categories of this paper are: eess
11
The categories of this paper are: hep-lat
9
The categories of this paper are: nlin
28
The categories of this paper are: alg-geom
33
The categories of this paper are: plasm-ph
34
The categories of this paper are: chem-ph
20
The categories of this paper are: acc-phys
27
The categories of this paper are: comp-gas
0
The categories of this paper are: hep-ph