Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Basis convergence of range-separated density-functional theory   Range-separated density-functional theory is an alternative approach to
Kohn-Sham density-functional theory. The strategy of range-separated
density-functional theory consists in separating the Coulomb electron-electron
interaction into long-range and short-range components, and treating the
long-range part by an explicit many-body wave-function method and the
short-range part by a density-functional approximation. Among the advantages of
using many-body methods for the long-range part of the electron-electron
interaction is that they are much less sensitive to the one-electron atomic
basis compared to the case of the standard Coulomb interaction. Here, we
provide a detailed study of the basis convergence of range-separated
density-functional theory. We study the convergence of the partial-wave
expansion of the long-range wave function near the electron-electron
coalescence. We show that the rate of convergence is exponential with respect
to the maximal angular momentum L for the long-range wave function, whereas it
is polynomial for the case of the Coulomb interaction. We also study the
convergence of the long-range second-order M{{\o}}ller-Plesset correlation
energy of four systems (He, Ne, N2, and H2O) with the cardinal number X of the
Dunning basis sets cc-p(C)VXZ, and find that the error in the correlation
energy is best fitted by an exponential in X. This leads us to propose a
three-point complete-basis-set extrapolation scheme for range-separated
density-functional theory based on an exponential formula.

26
The categories of this paper are: bayes-an
24
The categories of this paper are: dg-ga
6
The categories of this paper are: astro-ph
1
The categories of this paper are: cs
17
The categories of this paper are: q-fin
23
The categories of this paper are: solv-int
7
The categories of this paper are: hep-th
16
The categories of this paper are: stat
5
The categories of this paper are: gr-qc
12
The categories of this paper are: nucl-th
13
The categories of this paper are: quant-ph
4
The categories of this paper are: cond-mat
14
The categories of this paper are: math-ph
22
The categories of this paper are: chao-dyn
2
The categories of this paper are: math
34
The categories of this paper are: chem-ph