Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Discontinuities of the exchange-correlation kernel and charge-transfer
  excitations in time-dependent density functional theory   We identify the key property that the exchange-correlation (XC) kernel of
time-dependent density functional theory must have in order to describe
long-range charge-transfer excitations. We show that the discontinuity of the
XC potential as a function of particle number induces a space -and
frequency-dependent discontinuity of the XC kernel which diverges as
$r\to\infty$. In a combined donor-acceptor system, the same discontinuity
compensates for the vanishing overlap between the acceptor and donor orbitals,
thereby yielding a finite correction to the Kohn-Sham eigenvalue differences.
This mechanism is illustrated to first order in the Coulomb interaction.

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The categories of this paper are: funct-an
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The categories of this paper are: gr-qc
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The categories of this paper are: adap-org
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The categories of this paper are: quant-ph
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The categories of this paper are: alg-geom
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The categories of this paper are: supr-con
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The categories of this paper are: solv-int
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The categories of this paper are: math
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The categories of this paper are: acc-phys
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The categories of this paper are: astro-ph
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The categories of this paper are: math-ph
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The categories of this paper are: nucl-ex
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The categories of this paper are: bayes-an
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The categories of this paper are: plasm-ph
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The categories of this paper are: nucl-th
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The categories of this paper are: ao-sci