Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Dissociation limit in Kohn-Sham density functional theory   We consider the dissociation limit for molecules of the type $X_2$ in the
Kohn-Sham density functional theory setting, where $X$ can be any element with
$N$ electrons. We prove that when the two atoms in the system are torn
infinitely far apart, the energy of the system convergences to $\min
\limits_{\alpha \in [0,N]} \big( I^{X}_{\alpha} + I^{X}_{2N-\alpha} \big)$,
where $I^{X}_{\alpha}$ denotes the energy of the atom with $\alpha$ electrons
surrounding it. Depending on the "strength" of the exchange this minimum might
not be equal to the symmetric splitting $2I^{X}_{N}$. We show numerically that
for the $H_2$-molecule with Dirac exchange this gives the expected result of
twice the energy of a H-atom $2 I^{H}_1$.

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The categories of this paper are: funct-an
30
The categories of this paper are: q-alg
17
The categories of this paper are: q-fin
22
The categories of this paper are: chao-dyn
35
The categories of this paper are: mtrl-th
8
The categories of this paper are: hep-ex
10
The categories of this paper are: q-bio
11
The categories of this paper are: hep-lat
0
The categories of this paper are: hep-ph
36
The categories of this paper are: cmp-lg
5
The categories of this paper are: gr-qc
16
The categories of this paper are: stat
26
The categories of this paper are: bayes-an
34
The categories of this paper are: chem-ph
25
The categories of this paper are: patt-sol
19
The categories of this paper are: eess