Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Real-time solutions of coupled Ehrenfest-Maxwell-Pauli-Kohn-Sham
  equations: fundamentals, implementation, and nano-optical applications   We present the theoretical foundations and the implementation details of a
density-functional approach for coupled photons, electrons, and effective
nuclei in non-relativistic quantum electrodynamics. Starting point of the
formalism is a generalization of the Pauli-Fierz field theory for which we
establish a one-to-one correspondence between external fields and internal
variables. Based on this correspondence, we introduce a Kohn-Sham construction
which provides a computationally feasible approach for ab-initio light-matter
interactions. In the mean-field limit for the effective nuclei the formalism
reduces to coupled Ehrenfest-Maxwell-Pauli-Kohn-Sham equations. We present an
implementation of the approach in the real-space real-time code Octopus. For
the implementation we use the Riemann-Silberstein formulation of classical
electrodynamics and rewrite Maxwell's equations in Schr\"odinger form. This
allows us to use existing time-evolution algorithms developed for
quantum-mechanical systems also for Maxwell's equations. Overall, our approach
is ideally suited for applications in nano-optics, nano-plasmonics, (photo)
electrocatalysis, light-matter coupling in 2D materials, cases where laser
pulses carry orbital angular momentum, or light-tailored chemical reactions in
optical cavities to name but a few.

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The categories of this paper are: gr-qc
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The categories of this paper are: alg-geom
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The categories of this paper are: q-bio
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The categories of this paper are: solv-int
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The categories of this paper are: acc-phys
31
The categories of this paper are: ao-sci
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The categories of this paper are: math
27
The categories of this paper are: comp-gas
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The categories of this paper are: nucl-th
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The categories of this paper are: nucl-ex
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The categories of this paper are: dg-ga
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The categories of this paper are: chem-ph
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The categories of this paper are: adap-org
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The categories of this paper are: hep-ex
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The categories of this paper are: plasm-ph
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The categories of this paper are: mtrl-th