Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Lattice Density-Functional Theory for Quantum Chemistry   We propose a lattice density-functional theory for {\it ab initio} quantum
chemistry or physics as a route to an efficient approach that approximates the
full configuration interaction energy and orbital occupations for molecules
with strongly-correlated electrons. We build on lattice density-functional
theory for the Hubbard model by deriving Kohn-Sham equations for a reduced then
full quantum chemistry Hamiltonian, and demonstrate the method on the potential
energy curves for the challenging problem of modelling elongating bonds in a
linear chain of six hydrogen atoms. Here the accuracy of the Bethe-ansatz
local-density approximation is tested for this quantum chemistry system and we
find that, despite this approximate functional being designed for the Hubbard
model, the shapes of the potential curves generally agree with the full
configuration interaction results. Although there is a discrepancy for very
stretched bonds, this is lower than when using standard density-functional
theory with the local-density approximation.

15
The categories of this paper are: nucl-ex
18
The categories of this paper are: econ
36
The categories of this paper are: cmp-lg
11
The categories of this paper are: hep-lat
37
The categories of this paper are: supr-con
2
The categories of this paper are: math
17
The categories of this paper are: q-fin
33
The categories of this paper are: plasm-ph
10
The categories of this paper are: q-bio
32
The categories of this paper are: atom-ph
25
The categories of this paper are: patt-sol
5
The categories of this paper are: gr-qc
1
The categories of this paper are: cs
24
The categories of this paper are: dg-ga
8
The categories of this paper are: hep-ex
30
The categories of this paper are: q-alg