Related papers: Wavefunction Embedding for Molecular Polaritons
In the field of polaritonic chemistry, strong light-matter interactions are used to alter a chemical reaction inside an optical cavity. To explain and understand these processes, the development of reliable theoretical models is essential.…
Polaritonic chemistry is an interdisciplinary emerging field that presents several challenges and opportunities in chemistry, physics, and engineering. A systematic review of polaritonic response theory is presented, following a chemical…
Collective light-matter interactions have been used to control chemistry and energy transfer, yet accessible approaches that combine ab initio methodology with large many-body quantum optical systems are missing due to the fast increase in…
Polaritonic chemistry has become a rapidly developing field within the last few years. A multitude of experimental observations suggest that chemical properties can be fundamentally altered and novel physical states appear when matter is…
Polaritonic chemistry exploits strong light-matter coupling between molecules and confined electromagnetic field modes to enable new chemical reactivities. In systems displaying this functionality, the choice of the cavity determines both…
The development of reliable ab initio methods for light-matter strong coupling is necessary for a deeper understanding of molecular polaritons. The recently developed strong coupling quantum electrodynamics Hartree-Fock model (SC-QED-HF)…
A comprehensive theoretical understanding of electron-photon correlation is essential for describing the reshaping of molecular orbitals in quantum electrodynamics (QED) environments. The strong coupling QED Hartree-Fock (SC-QED-HF) theory…
We introduce a generalization of the quantum electrodynamic coupled cluster (QED-CC)wave function ansatz, to describe the strongly coupled light-matter system in an unpolarized optical Fabry-P\'erot cavity. This is achieved by explicitly…
The ever-growing intersection of quantum electrodynamics (QED) and molecular processes has shown remarkable and unanticipated advancements in altering molecular properties and reactivity by exploiting light-matter couplings. In recent…
In this review we present the theoretical foundations and first principles frameworks to describe quantum matter within quantum electrodynamics (QED) in the low-energy regime. Having a rigorous and fully quantized description of interacting…
This perspective provides a brief introduction into the theoretical complexity of polaritonic chemistry, which emerges from the hybrid nature of strongly coupled light-matter states. To tackle this complexity, the importance of ab initio…
Hybrid light-matter polaritonic states have shown great promise for altering already known and enabling novel chemical reactions and controlling photophysical phenomena. This field has recently become one of the most prominent and active…
Cavity quantum electrodynamics (QED) manipulates the coupling of light with matter, and allows for several emitters to couple coherently with one light mode. However, even in a many-body system, the light-matter coupling mechanism was so…
Linear-response quantum electrodynamical density functional theory (QEDFT) enables the description of molecular spectra under strong coupling to quantized photonic modes, such as those in optical cavities. Recently, this approach was…
Vibrational strong coupling (VSC) provides a novel means to modify chemical reactions and energy transfer pathways. To efficiently model chemical dynamics under VSC in the collective regime, herein a hybrid quantum mechanical/molecular…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
We develop coupled-cluster theory for systems of electrons strongly coupled to photons, providing a promising theoretical tool in polaritonic chemistry with a perspective of application to all types of fermion-boson coupled systems. We show…
Quantum-electrodynamical density-functional theory (QEDFT) provides a promising avenue for exploring complex light-matter interactions in optical cavities for real materials. Similar to conventional density-functional theory, the Kohn-Sham…
We present a new ab initio approach to study molecules containing heavy atoms strongly interacting with quantum fields in optical devices. The theory has been derived from the relativistic quantum electrodynamics (QED) introducing the…
The coherent interaction of a large collection of molecules with a common photonic mode results in strong light-matter coupling, a feature that proved highly beneficial for chemistry and termed the research topics polaritonic and QED…