Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: First-principles prediction of redox potentials in transition-metal
  compounds with LDA+U   First-principles calculations within the Local Density Approximation (LDA) or
Generalized Gradient Approximation (GGA), though very successful, are known to
underestimate redox potentials, such as those at which lithium intercalates in
transition metal compounds. We argue that this inaccuracy is related to the
lack of cancellation of electron self-interaction errors in LDA/GGA and can be
improved by using the DFT+$U$ method with a self-consistent evaluation of the
$U$ parameter. We show that, using this approach, the experimental lithium
intercalation voltages of a number of transition metal compounds, including the
olivine Li$_{x}$MPO$_{4}$ (M=Mn, Fe Co, Ni), layered Li$_{x}$MO$_{2}$ ($x=$Co,
Ni) and spinel-like Li$_{x}$M$_{2}$O$_{4}$ (M=Mn, Co), can be reproduced
accurately.

28
The categories of this paper are: alg-geom
34
The categories of this paper are: chem-ph
20
The categories of this paper are: acc-phys
24
The categories of this paper are: dg-ga
19
The categories of this paper are: eess
35
The categories of this paper are: mtrl-th
21
The categories of this paper are: adap-org
17
The categories of this paper are: q-fin
33
The categories of this paper are: plasm-ph
30
The categories of this paper are: q-alg
2
The categories of this paper are: math
9
The categories of this paper are: nlin
36
The categories of this paper are: cmp-lg
0
The categories of this paper are: hep-ph
23
The categories of this paper are: solv-int
25
The categories of this paper are: patt-sol