Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Energy Level Alignment at Molecule-Metal Interfaces from an
  Optimally-Tuned Range-Separated Hybrid Functional   The alignment of the frontier orbital energies of an adsorbed molecule with
the substrate Fermi level at metal-organic interfaces is a fundamental
observable of significant practical importance in nanoscience and beyond.
Typical density functional theory calculations, especially those using local
and semi-local functionals, often underestimate level alignment leading to
inaccurate electronic structure and charge transport properties. In this work,
we develop a new fully self-consistent predictive scheme to accurately compute
level alignment at certain classes of complex heterogeneous molecule-metal
interfaces based on optimally-tuned range-separated hybrid functionals.
Starting from a highly accurate description of the gas-phase electronic
structure, our method by construction captures important nonlocal surface
polarization effects via tuning of the long-range screened exchange in a
range-separated hybrid in a non-empirical and system-specific manner. We
implement this functional in a plane-wave code and apply it to several
physisorbed and chemisorbed molecule-metal interface systems. Our results are
in quantitative agreement with experiments, both the level alignment and work
function changes. Our approach constitutes a new practical scheme for accurate
and efficient calculations of the electronic structure of molecule-metal
interfaces.

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The categories of this paper are: comp-gas
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The categories of this paper are: alg-geom
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The categories of this paper are: acc-phys
16
The categories of this paper are: stat
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The categories of this paper are: nucl-ex
6
The categories of this paper are: astro-ph
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The categories of this paper are: bayes-an
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The categories of this paper are: solv-int
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The categories of this paper are: q-alg
1
The categories of this paper are: cs
3
The categories of this paper are: physics
0
The categories of this paper are: hep-ph
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The categories of this paper are: atom-ph
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The categories of this paper are: math-ph
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The categories of this paper are: gr-qc
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The categories of this paper are: q-bio