Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: First principles determination of the model parameters in
  $\kappa$-(ET)$_2$Cu$_2$(CN)$_3$   We present a detailed study of the derivation of the Hubbard model parameters
for $\kappa$-(ET)$_2$Cu$_2$(CN)$_3$ in the framework of {\it ab initio} Density
Functional Theory. We show that calculations with different (i) wavefunction
basis, (ii) exchange correlation functionals and (iii) tight-binding models
provide a reliable benchmark for the parameter values. We compare our results
with available extended H\"uckel molecular orbital calculations and discuss its
implications for the description of the properties of
$\kappa$-(ET)$_2$Cu$_2$(CN)$_3$. The electronic properties of
$\kappa$-(ET)$_2$Cu(SCN)$_2$ are also briefly discussed.

33
The categories of this paper are: plasm-ph
32
The categories of this paper are: atom-ph
26
The categories of this paper are: bayes-an
0
The categories of this paper are: hep-ph
30
The categories of this paper are: q-alg
23
The categories of this paper are: solv-int
25
The categories of this paper are: patt-sol
20
The categories of this paper are: acc-phys
19
The categories of this paper are: eess
1
The categories of this paper are: cs
5
The categories of this paper are: gr-qc
37
The categories of this paper are: supr-con
8
The categories of this paper are: hep-ex
15
The categories of this paper are: nucl-ex
16
The categories of this paper are: stat
28
The categories of this paper are: alg-geom