Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Optimizing the $U_{eff}$ value for DFT+U calculation of paramagnetic
  solid-state NMR shifts by double Fermi-contact-shift verification   The isotropic chemical shifts can be calculated either by full-electron
configuration, or by hybrid functionals, which costs a large amount of
computational resources. To save the time, DFT+U could be employed to calculate
the isotropic chemical shifts. However, the calculated properties are very
sensitive to the Hubbard correction value $U_{eff}$. Here the double
Fermi-contact-shift verification approach with DFT+U method is proposed with
much higher computational efficiency, that is, simultaneously calculate the
Fermi-contact shifts on two nuclei ($^{6}Li$ and $^{17}O$) to predict the
optimal $U_{eff}$. The optimal $U_{eff}$ is also helpful to the calculations of
quadrupolar coupling constant $C_{Q}$, $g$-factor, band structure and density
of states.

17
The categories of this paper are: q-fin
7
The categories of this paper are: hep-th
30
The categories of this paper are: q-alg
25
The categories of this paper are: patt-sol
16
The categories of this paper are: stat
31
The categories of this paper are: ao-sci
34
The categories of this paper are: chem-ph
13
The categories of this paper are: quant-ph
11
The categories of this paper are: hep-lat
19
The categories of this paper are: eess
6
The categories of this paper are: astro-ph
32
The categories of this paper are: atom-ph
24
The categories of this paper are: dg-ga
22
The categories of this paper are: chao-dyn
18
The categories of this paper are: econ
5
The categories of this paper are: gr-qc