Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Exploring Metastable States in UO$_2$ using Hybrid Functionals and
  Dynamical Mean Field Theory   A detailed exploration of the $f$-atomic orbital occupancy space for UO$_2$
is performed using a first principles approach based on density functional
theory (DFT), employing a full hybrid functional within a systematic basis set.
Specifically, the PBE0 functional is combined with an occupancy biasing scheme
implemented in a wavelet-based algorithm which is adapted to large supercells.
The results are compared with previous DFT+U calculations reported in the
literature, while dynamical mean field theory (DMFT) is also performed to
provide a further base for comparison. This work shows that the computational
complexity of the energy landscape of a correlated $f$-electron oxide is much
richer than has previously been demonstrated. The resulting calculations
provide evidence of the existence of multiple previously unexplored metastable
electronic states of UO$_2$, including those with energies which are lower than
previously reported ground states.

18
The categories of this paper are: econ
2
The categories of this paper are: math
29
The categories of this paper are: funct-an
31
The categories of this paper are: ao-sci
30
The categories of this paper are: q-alg
28
The categories of this paper are: alg-geom
12
The categories of this paper are: nucl-th
7
The categories of this paper are: hep-th
23
The categories of this paper are: solv-int
3
The categories of this paper are: physics
33
The categories of this paper are: plasm-ph
21
The categories of this paper are: adap-org
13
The categories of this paper are: quant-ph
17
The categories of this paper are: q-fin
37
The categories of this paper are: supr-con
11
The categories of this paper are: hep-lat