Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Simulating X-ray Photoelectron Spectra With Strong Electron Correlation
  Using Multireference Algebraic Diagrammatic Construction Theory   We present a new theoretical approach for the simulations of X-ray
photoelectron spectra of strongly correlated molecular systems that combines
multireference algebraic diagrammatic construction theory (MR-ADC) [J. Chem.
Phys., 2018, 149, 204113] with core-valence separation (CVS) technique. The
resulting CVS-MR-ADC approach has a low computational cost while overcoming
many challenges of the conventional multireference theories associated with the
calculations of excitations from inner-shell and core molecular orbitals. Our
results demonstrate that the CVS-MR-ADC methods are as accurate as
single-reference ADC approximations for predicting core ionization energies of
weakly-correlated molecules, but are more accurate and reliable for systems
with multireference character, such as stretched nitrogen molecule, ozone, and
isomers of benzyne diradical. We also highlight the importance of
multireference effects for the description of core-hole screening that
determines the relative spacing and order of peaks in the XPS spectra of
strongly correlated systems.

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The categories of this paper are: astro-ph
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The categories of this paper are: solv-int
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The categories of this paper are: hep-th
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The categories of this paper are: gr-qc
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The categories of this paper are: quant-ph
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The categories of this paper are: patt-sol
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The categories of this paper are: adap-org
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The categories of this paper are: supr-con
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The categories of this paper are: nucl-th
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The categories of this paper are: cond-mat
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The categories of this paper are: mtrl-th
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The categories of this paper are: dg-ga
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The categories of this paper are: hep-lat
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The categories of this paper are: atom-ph
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The categories of this paper are: q-fin
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The categories of this paper are: q-bio