Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Concept of effective states of atoms in compounds to describe properties
  determined by the densities of valence electrons in atomic cores   A new approach for describing the effective electronic states of "atoms in
compounds" to study the properties of molecules and condensed matter which are
circumscribed by the operators heavily concentrated in atomic cores is
proposed. Among the properties are hyperfine structure, space parity (P) and
time reversal invariance (T) nonconservation effects, chemical shifts of x-ray
emission lines (XES), M\"{o}ssbauer effect, etc. Advantage of the approach is
that a good quantitative agreement of predicted and experimental data can be
attained even for such difficult cases as XES chemical shifts providing correct
quantum-mechanical interpretation of the experimental data. From computational
point of view the method can be quite efficient being implemented in the
framework of the relativistic pseudopotential theory [Int.J. Quantum Chem. 71,
359 (1999)] and procedures of recovering the wave functions in heavy-atom cores
[Int.J. Quantum Chem. 104, 223 (2005)] after a molecular, cluster or periodic
structure calculation performed on the basis of pseudoorbitals smoothed near
the nuclei within the pseudopotential approximation. We report results of our
studies of a number of atomic and molecular systems to demonstrate the
capabilities of the approach.

6
The categories of this paper are: astro-ph
33
The categories of this paper are: plasm-ph
14
The categories of this paper are: math-ph
11
The categories of this paper are: hep-lat
10
The categories of this paper are: q-bio
17
The categories of this paper are: q-fin
25
The categories of this paper are: patt-sol
15
The categories of this paper are: nucl-ex
19
The categories of this paper are: eess
2
The categories of this paper are: math
32
The categories of this paper are: atom-ph
35
The categories of this paper are: mtrl-th
13
The categories of this paper are: quant-ph
0
The categories of this paper are: hep-ph
4
The categories of this paper are: cond-mat
18
The categories of this paper are: econ