Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: The Fermi-L\"owdin self-interaction correction for ionization energies
  of organic molecules   (Semi)-local density functional approximations (DFAs) suffer from
self-interaction error (SIE). When the first ionization energy (IE) is computed
as the negative of the highest-occupied orbital (HO) eigenvalue, DFAs
notoriously underestimate them compared to quasi-particle calculations. The
inaccuracy for the HO is attributed to SIE inherent in DFAs. We assessed the IE
based on Perdew-Zunger self-interaction corrections on 14 small to
moderate-sized organic molecules relevant in organic electronics and polymer
donor materials. Though self-interaction corrected DFAs were found to
significantly improve the IE relative to the uncorrected DFAs, they
overestimate. However, when the self-interaction correction is interiorly
scaled using a function of the iso-orbital indicator z{\sigma}, only the
regions where SIE is significant get a correction. We discuss these approaches
and show how these methods significantly improve the description of the HO
eigenvalue for the organic molecules.

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The categories of this paper are: hep-ex
17
The categories of this paper are: q-fin
14
The categories of this paper are: math-ph
19
The categories of this paper are: eess
35
The categories of this paper are: mtrl-th
28
The categories of this paper are: alg-geom
24
The categories of this paper are: dg-ga
21
The categories of this paper are: adap-org
9
The categories of this paper are: nlin
13
The categories of this paper are: quant-ph
27
The categories of this paper are: comp-gas
20
The categories of this paper are: acc-phys
34
The categories of this paper are: chem-ph
12
The categories of this paper are: nucl-th
31
The categories of this paper are: ao-sci
10
The categories of this paper are: q-bio