Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Range-Separated Hybrid Functionals for Mixed-Dimensional
  Heterojunctions: Application to Phthalocyanines/MoS2   We analyze the electronic structure and level alignment of transition-metal
phthalocyanine (MPc) molecules adsorbed on two-dimensional MoS$_2$ employing
density functional theory (DFT) calculations. We develop a procedure for
multi-objective optimal tuning of parameters of range-separated hybrid
functionals in these mixed-dimensional systems. Using this procedure, which
leads to the asymptotically-correct exchange-correlation potential between
molecule and two-dimensional material, we obtain electronic structures
consistent with experimental photoemission results for both energy level
alignment and electronic bandgaps, representing a significant advance compared
to standard DFT methods. We elucidate the MoS$_2$ valence resonance with the
transition-metal phthalocyanine non-frontier 3$d$ orbitals and its dependence
on the transition metal atomic number. Based on our calculations, we derive
parameter-free, model self-energy corrections that quantitatively accounts for
the effects of the heterogeneous dielectric environment on the electronic
structure of these mixed-dimensional heterojunctions.

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The categories of this paper are: plasm-ph
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The categories of this paper are: bayes-an
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The categories of this paper are: mtrl-th
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The categories of this paper are: q-fin
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The categories of this paper are: cs
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The categories of this paper are: quant-ph
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The categories of this paper are: comp-gas
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The categories of this paper are: q-bio
5
The categories of this paper are: gr-qc
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The categories of this paper are: nlin
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The categories of this paper are: chem-ph
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The categories of this paper are: ao-sci
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The categories of this paper are: nucl-th
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The categories of this paper are: nucl-ex
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The categories of this paper are: hep-lat
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The categories of this paper are: patt-sol