Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Intermediate Polaronic Charge Transport in Organic Crystals from a
  Many-Body First-Principles Approach   Predicting the electrical properties of organic molecular crystals (OMCs) is
challenging due to their complex crystal structures and electron-phonon (e-ph)
interactions. Charge transport in OMCs is conventionally categorized into two
limiting regimes $-$ band transport, characterized by weak e-ph interactions,
and charge hopping due to localized polarons formed by strong e-ph
interactions. However, between these two limiting cases there is a less well
understood intermediate regime where polarons are present but transport does
not occur via hopping. Here we show a many-body first-principles approach that
can accurately predict the carrier mobility in OMCs in the intermediate regime
and shed light on its microscopic origin. Our approach combines a
finite-temperature cumulant method to describe strong e-ph interactions with
Green-Kubo transport calculations. We apply this parameter-free framework to
naphthalene crystal, demonstrating electron mobility predictions within a
factor of 1.5$-$2 of experiment between 100$-$300 K. Our analysis reveals that
electrons couple strongly with both inter- and intramolecular phonons in the
intermediate regime, as evidenced by the formation of a broad polaron satellite
peak in the electron spectral function and the failure of the Boltzmann
equation. Our study advances quantitative modeling of charge transport in
complex organic crystals.

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The categories of this paper are: nucl-ex
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The categories of this paper are: quant-ph
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The categories of this paper are: mtrl-th
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The categories of this paper are: funct-an
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The categories of this paper are: eess
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The categories of this paper are: math
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The categories of this paper are: atom-ph
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The categories of this paper are: stat
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The categories of this paper are: adap-org
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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: astro-ph
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The categories of this paper are: bayes-an
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The categories of this paper are: patt-sol
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The categories of this paper are: comp-gas
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The categories of this paper are: plasm-ph