Light-matter hybrid-orbital-based first-principles methods: the
influence of the polariton statistics
- URL: http://arxiv.org/abs/2005.02011v1
- Date: Tue, 5 May 2020 09:01:28 GMT
- Title: Light-matter hybrid-orbital-based first-principles methods: the
influence of the polariton statistics
- Authors: Florian Buchholz, Iris Theophilou, Klaas J. H. Giesbertz, Michael
Ruggenthaler, Angel Rubio
- Abstract summary: We show the importance of the resulting hybrid Fermi-Bose statistics of the polaritons.
We also present a general prescription how to extend a given first-principles approach to polaritons.
We find that the more delocalized the bound-state wave function of the particles is, the stronger it reacts to photons.
- Score: 0.0
- License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
- Abstract: A detailed understanding of strong matter-photon interactions requires
first-principle methods that can solve the fundamental Pauli-Fierz Hamiltonian
of non-relativistic quantum electrodynamics efficiently. A possible way to
extend well-established electronic-structure methods to this situation is to
embed the Pauli-Fierz Hamiltonian in a higher-dimensional light-matter hybrid
auxiliary configuration space. In this work we show the importance of the
resulting hybrid Fermi-Bose statistics of the polaritons, which are the new
fundamental particles of the ``photon-dressed'' Pauli-Fierz Hamiltonian for
systems in cavities. We show that violations of these statistics can lead to
unphysical results. We present an efficient way to ensure the proper symmetry
of the underlying wave functions by enforcing representability conditions on
the dressed one-body reduced density matrix. We further present a general
prescription how to extend a given first-principles approach to polaritons and
as an example introduce polaritonic Hartree-Fock theory. While being a
single-reference method in polariton space, polaritonic Hartree-Fock is a
multi-reference method in the electronic space, i.e. it describes electronic
correlations. We also discuss possible applications to polaritonic QEDFT. We
apply this theory to a lattice model and find that the more delocalized the
bound-state wave function of the particles is, the stronger it reacts to
photons. The main reason is that within a small energy range many states with
different electronic configurations are available as opposed to a strongly
bound (and hence energetically separated) ground-state wave function. This
indicates that under certain conditions coupling to the quantum vacuum of a
cavity can indeed modify ground state properties.
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