Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Fully numerical Hartree-Fock and density functional calculations. II.
  Diatomic molecules   We present the implementation of a variational finite element solver in the
HelFEM program for benchmark calculations on diatomic systems. A basis set of
the form $\chi_{nlm}(\mu,\nu,\phi)=B_{n}(\mu)Y_{l}^{m}(\nu,\phi)$ is used,
where $(\mu,\nu,\phi)$ are transformed prolate spheroidal coordinates,
$B_{n}(\mu)$ are finite element shape functions, and $Y_{l}^{m}$ are spherical
harmonics. The basis set allows for an arbitrary level of accuracy in
calculations on diatomic molecules, which can be performed at present with
either nonrelativistic Hartree--Fock (HF) or density functional (DF) theory.
Hundreds of DFs at the local spin-density approximation (LDA), generalized
gradient approximation (GGA) and the meta-GGA level can be used through an
interface with the Libxc library; meta-GGA and hybrid DFs aren't available in
other fully numerical diatomic program packages. Finite electric fields are
also supported in HelFEM, enabling access to electric properties.
  We introduce a powerful tool for adaptively choosing the basis set by using
the core Hamiltonian as a proxy for its completeness. HelFEM and the novel
basis set procedure are demonstrated by reproducing the restricted open-shell
HF limit energies of 68 diatomic molecules from the $1^{\text{st}}$ to the
$4^{\text{th}}$ period with excellent agreement with literature values, despite
requiring \emph{orders of magnitude} fewer parameters for the wave function.
Then, the electric properties of the BH and N2 molecules under finite field are
studied, again yielding excellent agreement with previous HF limit values for
energies, dipole moments, and dipole polarizabilities, again with much more
compact wave functions than what were needed in the literature references.
Finally, HF, LDA, GGA, and meta-GGA calculations of the atomization energy of
N2 are performed, demonstrating the superb accuracy of the present approach.

34
The categories of this paper are: chem-ph
0
The categories of this paper are: hep-ph
30
The categories of this paper are: q-alg
11
The categories of this paper are: hep-lat
15
The categories of this paper are: nucl-ex
14
The categories of this paper are: math-ph
26
The categories of this paper are: bayes-an
18
The categories of this paper are: econ
10
The categories of this paper are: q-bio
36
The categories of this paper are: cmp-lg
25
The categories of this paper are: patt-sol
19
The categories of this paper are: eess
23
The categories of this paper are: solv-int
21
The categories of this paper are: adap-org
32
The categories of this paper are: atom-ph
7
The categories of this paper are: hep-th