Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Orbital-free effective embedding potential at nuclear cusp   A new approach to approximate the kinetic-energy-functional dependent
component ($v_t[\rho_A,\rho_B](\vec{r})$) of the effective potential in
one-electron equations for orbitals embedded in a frozen density environment
(Eqs. 20-21 in [Wesolowski and Warshel, {\it J. Phys. Chem.} {\bf 97}, (1993)
8050]) is proposed. The exact limit for $v_t$ at $\rho_A\longrightarrow 0$ and
$\int \rho_B d\vec{r}=2$ is enforced. The significance of this limit is
analysed formally and numerically for model systems including a numerically
solvable model and real cases where $\int \rho_B d\vec{r}=2$. A simple
approximation to $v_t[\rho_A,\rho_B](\vec{r})$ is constructed which enforces
the considered limit near nuclei in the environment. Numerical examples are
provided to illustrate the numerical significance of the considered limit for
real systems - intermolecular complexes comprising, non-polar, polar, charged
constituents. Imposing the limit improves significantly the quality of the
approximation to $v_t[\rho_A,\rho_B](\vec{r})$ for systems comprising charged
components. For complexes comprising neutral molecules or atoms the improvement
occurs as well but it is numerically insignificant.

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The categories of this paper are: cond-mat
22
The categories of this paper are: chao-dyn
10
The categories of this paper are: q-bio
0
The categories of this paper are: hep-ph
14
The categories of this paper are: math-ph
8
The categories of this paper are: hep-ex
20
The categories of this paper are: acc-phys
13
The categories of this paper are: quant-ph
2
The categories of this paper are: math
37
The categories of this paper are: supr-con
28
The categories of this paper are: alg-geom
24
The categories of this paper are: dg-ga
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The categories of this paper are: mtrl-th
27
The categories of this paper are: comp-gas
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The categories of this paper are: astro-ph
36
The categories of this paper are: cmp-lg