Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Accurate absolute core-electron binding energies of molecules, solids
  and surfaces from first-principles calculations   Core-electron x-ray photoelectron spectroscopy is a powerful technique for
studying the electronic structure and chemical composition of molecules, solids
and surfaces. However, the interpretation of measured spectra and the
assignment of peaks to atoms in specific chemical environments is often
challenging. Here, we address this problem and introduce a parameter-free
computational approach for calculating absolute core-electron binding energies.
In particular, we demonstrate that accurate absolute binding energies can be
obtained from the total energy difference of the ground state and a state with
an explicit core hole when exchange and correlation effects are described by a
recently developed meta-generalized gradient approximation and relativistic
effects are included even for light elements. We carry out calculations for
molecules, solids and surface species and find excellent agreement with
available experimental measurements. For example, we find a mean absolute error
of only 0.16 eV for a reference set of 103 molecular core-electron binding
energies. The capability to calculate accurate absolute core-electron binding
energies will enable new insights into a wide range of chemical surface
processes that are studied by x-ray photoelectron spectroscopy.

19
The categories of this paper are: eess
23
The categories of this paper are: solv-int
11
The categories of this paper are: hep-lat
34
The categories of this paper are: chem-ph
16
The categories of this paper are: stat
8
The categories of this paper are: hep-ex
6
The categories of this paper are: astro-ph
20
The categories of this paper are: acc-phys
28
The categories of this paper are: alg-geom
12
The categories of this paper are: nucl-th
15
The categories of this paper are: nucl-ex
2
The categories of this paper are: math
36
The categories of this paper are: cmp-lg
31
The categories of this paper are: ao-sci
10
The categories of this paper are: q-bio
26
The categories of this paper are: bayes-an