Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Efficient implementation of the single-reference algebraic diagrammatic
  construction theory for charged excitations: Applications to the TEMPO
  radical and DNA base pairs   We present an efficient implementation of the second- and third-order
single-reference algebraic diagrammatic construction theory for electron
attachment (EA) and ionization (IP) energies and spectra (EA/IP-ADC(n), n = 2,
3). Our new EA/IP-ADC program features spin adaptation for closed-shell
systems, density fitting for efficient handling of the two-electron integral
tensors, as well as vectorized and parallel implementation of tensor
contractions. We demonstrate capabilities of our efficient implementation by
applying the EA/IP-ADC(n) (n = 2, 3) methods to compute the photoelectron
spectrum of the TEMPO radical, as well as the vertical and adiabatic electron
affinities of TEMPO and two DNA base pairs (guanine-cytosine and
adenine-thymine). The spectra and electron affinities computed using large
diffuse basis sets with up to 1028 molecular orbitals are found to be in a good
agreement with the best available results from the experiment and theoretical
simulations.

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The categories of this paper are: acc-phys
18
The categories of this paper are: econ
29
The categories of this paper are: funct-an
12
The categories of this paper are: nucl-th
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The categories of this paper are: astro-ph
10
The categories of this paper are: q-bio
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The categories of this paper are: quant-ph
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The categories of this paper are: hep-lat
31
The categories of this paper are: ao-sci
4
The categories of this paper are: cond-mat
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The categories of this paper are: stat
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The categories of this paper are: dg-ga
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The categories of this paper are: alg-geom
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The categories of this paper are: patt-sol
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The categories of this paper are: solv-int
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The categories of this paper are: adap-org