Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Quantitative Predictions of Photoelectron Spectra in Amorphous Molecular
  Solids from Multiscale Quasiparticle Embedding   We present a first-principles-based multiscale simulation framework for
quantitative predictions of the high-energy part of the Ultraviolet
Photoelectron Spectroscopy (UPS) spectra of amorphous molecular solids. The
approach combines a deposition simulation, many-body Green's Function Theory,
polarizable film-embedding, and multimode electron-vibrational coupling and
provides a molecular-level view on the interactions and processes giving rise
to spectral features. This insight helps bridging the current gap between
experimental UPS and theoretical models as accurate analyses are hampered by
the energetic disorder, surface-sensitivity of the measurement and the
complexity of excitation processes. In particular this is relevant for the
unambiguous determination the highest occupied molecular orbital energy (HOMO)
of organic semiconductors, a key quantity for tailoring and engineering new
opto-electronic devices. We demonstrate the capabilities of the simulation
approach studying the spectrum of two isomers of
2-methyl-9,10-bis(naphthalen-2-yl)anthracene (MADN) as archetypical materials
showing a clearly separated HOMO peak in experiment. The agreement with
experiment is excellent, suggesting that our approach provides a route for
determining the HOMO energy with an accuracy better than 0.1eV.

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The categories of this paper are: cmp-lg
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The categories of this paper are: supr-con
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The categories of this paper are: math
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The categories of this paper are: chao-dyn
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The categories of this paper are: adap-org
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The categories of this paper are: chem-ph
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The categories of this paper are: astro-ph
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The categories of this paper are: nlin
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The categories of this paper are: dg-ga
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The categories of this paper are: solv-int
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The categories of this paper are: q-bio
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The categories of this paper are: econ
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The categories of this paper are: q-fin
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The categories of this paper are: acc-phys
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The categories of this paper are: alg-geom
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The categories of this paper are: quant-ph