Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Ehrenfest dynamics implemented in the all-electron package exciting   Ehrenfest Dynamics combined with real-time time-dependent density functional
theory has proven to be a reliable tool to study non-adiabatic molecular
dynamics with a reasonable computational cost. Among other possibilities, it
allows for assessing in real time electronic excitations generated by
ultra-fast laser pulses, as e.g., in pump-probe spectroscopy, and their
coupling to the nuclear vibrations even beyond the linear regime. In this work,
we present its implementation in the all-electron full-potential package
exciting. Three cases are presented as examples: diamond and cubic BN relaxed
after an initial lattice distortion, and cubic BN exposed to a laser pulse.
Comparison with the Octopus code exhibits good agreement.

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The categories of this paper are: astro-ph
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The categories of this paper are: quant-ph
16
The categories of this paper are: stat
27
The categories of this paper are: comp-gas
34
The categories of this paper are: chem-ph
11
The categories of this paper are: hep-lat
14
The categories of this paper are: math-ph
35
The categories of this paper are: mtrl-th
17
The categories of this paper are: q-fin
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The categories of this paper are: gr-qc
3
The categories of this paper are: physics
2
The categories of this paper are: math
29
The categories of this paper are: funct-an
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The categories of this paper are: hep-th
18
The categories of this paper are: econ
9
The categories of this paper are: nlin