Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Revisiting Molecular Dissociation in Density Functional Theory: A Simple
  Model   A two-electron one-dimensional model of a heteroatomic molecule composed of
two open-shell atoms is considered. Including only two electrons isolates and
examines the effect that the highest occupied molecular orbital has on the
Kohn-Sham potential as the molecule dissociates. We reproduce the
characteristic step and peak that previous high-level wavefunction methods have
shown to exist for real molecules in the low-density internuclear region. The
simplicity of our model enables us to investigate in detail their development
as a function of bond-length, with little computational effort, and derive
properties of their features in the dissociation limit. We show that the onset
of the step is coincident with the internuclear separation at which an avoided
crossing between the ground-state and lowest charge-transfer excited state is
approached. Although the step and peak features have little effect on the
ground-state energetics, we discuss their important consequences for dynamics
and response.

26
The categories of this paper are: bayes-an
11
The categories of this paper are: hep-lat
27
The categories of this paper are: comp-gas
5
The categories of this paper are: gr-qc
9
The categories of this paper are: nlin
25
The categories of this paper are: patt-sol
22
The categories of this paper are: chao-dyn
20
The categories of this paper are: acc-phys
12
The categories of this paper are: nucl-th
16
The categories of this paper are: stat
15
The categories of this paper are: nucl-ex
6
The categories of this paper are: astro-ph
19
The categories of this paper are: eess
24
The categories of this paper are: dg-ga
34
The categories of this paper are: chem-ph
2
The categories of this paper are: math