Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: A time-correlation function approach to nuclear dynamical effects in
  X-ray spectroscopy   Modern X-ray spectroscopy has proven itself as a robust tool for probing the
electronic structure of atoms in complex environments. Despite working on
energy scales that are much larger than those corresponding to nuclear motions,
taking nuclear dynamics and the associated nuclear correlations into account
may be of importance for X-ray spectroscopy. Recently, we have developed an
efficient protocol to account for nuclear dynamics in X-ray absorption and
resonant inelastic X-ray scattering spectra [Karsten \textit{et al.}
arXiv:1608.03436], based on ground state molecular dynamics accompanied with
state-of-the-art calculations of electronic excitation energies and transition
dipoles. Here, we present an alternative derivation of the formalism and
elaborate on the developed simulation protocol on the examples of gas phase and
bulk water. The specific spectroscopic features stemming from the nuclear
motions are analyzed and traced down to the dynamics of electronic energy gaps
and transition dipole correlation functions. The observed tendencies are
explained on the basis of a simple harmonic model and the involved
approximations are discussed. The method represents a step forward over the
conventional approaches treating the system in full complexity and provides a
reasonable starting point for further improvements.

31
The categories of this paper are: ao-sci
24
The categories of this paper are: dg-ga
17
The categories of this paper are: q-fin
35
The categories of this paper are: mtrl-th
11
The categories of this paper are: hep-lat
16
The categories of this paper are: stat
19
The categories of this paper are: eess
37
The categories of this paper are: supr-con
28
The categories of this paper are: alg-geom
7
The categories of this paper are: hep-th
14
The categories of this paper are: math-ph
30
The categories of this paper are: q-alg
8
The categories of this paper are: hep-ex
27
The categories of this paper are: comp-gas
2
The categories of this paper are: math
5
The categories of this paper are: gr-qc