Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Dielectric embedding GW for weakly coupled molecule-metal interfaces   Molecule-metal interfaces have a broad range of applications in nanoscale
materials science. Accurate characterization of their electronic structures
from first-principles is key in understanding material and device properties.
The GW approach within many-body perturbation theory is state-of-the-art and
can in principle yield accurate quasiparticle energy levels and interfacial
level alignments that are in quantitative agreement with experiments. However,
the interfaces are large heterogeneous systems that are currently challenging
for first-principles GW calculations. In this work, we develop a GW-based
dielectric embedding approach for molecule-metal interfaces, significantly
reducing the computational cost of direct GW without sacrificing accuracy. To
be specific, we perform explicit GW calculations only in the simulation cell of
the molecular adsorbate, in which the dielectric effect of the metallic
substrate is embedded. This is made possible via a real-space truncation of the
substrate polarizability and the use of the interface plasma frequency in the
adsorbate GW calculation. Here, we focus on the level alignment at weakly
coupled molecule-metal interfaces, i.e., the energy difference between a
molecular frontier orbital resonance and the substrate Fermi level. We
demonstrate our method and assess a few GW-based approximations using two
well-studied systems, benzene adsorbed on the Al (111) and on the graphite
(0001) surfaces.

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The categories of this paper are: q-alg
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The categories of this paper are: q-fin
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The categories of this paper are: econ
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The categories of this paper are: nucl-ex
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The categories of this paper are: mtrl-th
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The categories of this paper are: nlin
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The categories of this paper are: hep-ph
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The categories of this paper are: astro-ph
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The categories of this paper are: quant-ph
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The categories of this paper are: q-bio
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The categories of this paper are: nucl-th
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The categories of this paper are: solv-int
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The categories of this paper are: dg-ga
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The categories of this paper are: funct-an
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The categories of this paper are: math
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The categories of this paper are: math-ph