Extending the Tavis-Cummings model for molecular ensembles -- Exploring the effects of dipole self energies and static dipole moments
- URL: http://arxiv.org/abs/2404.10680v2
- Date: Tue, 16 Jul 2024 12:32:52 GMT
- Title: Extending the Tavis-Cummings model for molecular ensembles -- Exploring the effects of dipole self energies and static dipole moments
- Authors: Lucas Borges, Thomas Schnappinger, Markus Kowalewski,
- Abstract summary: We extend the Tavis-Cummings model for molecular ensembles.
We simulate excited-state dynamics and spectroscopy of MgH$+$ molecules resonantly coupled to an optical cavity.
- Score: 0.0
- License: http://creativecommons.org/publicdomain/zero/1.0/
- Abstract: Strong coupling of organic molecules to the vacuum field of a nanoscale cavity can be used to modify their chemical and physical properties. We extend the Tavis-Cummings model for molecular ensembles and show that the often neglected interaction terms arising from the static dipole moment and the dipole self-energy are essential for a correct description of the light-matter interaction in polaritonic chemistry. On the basis of a full quantum description, we simulate the excited-state dynamics and spectroscopy of MgH$^+$ molecules resonantly coupled to an optical cavity. We show that the inclusion of static dipole moments and the dipole self-energy is necessary to obtain a consistent model. We construct an efficient two-level system approach that reproduces the main features of the real molecular system and may be used to simulate larger molecular ensembles.
Related papers
- Semiclassical truncated-Wigner-approximation theory of
molecular-vibration-polariton dynamics in optical cavities [0.0]
We develop here the semiclassical theory of molecular-vibration-polariton dynamics based on the truncated Wigner approximation (TWA)
The validity of TWA is examined by comparing it with the fully quantum dynamics of a single-molecule system.
The collective and resonance effects of molecular-vibration-polariton formation on the nuclear dynamics are observed in a system of many molecules.
arXiv Detail & Related papers (2023-11-14T01:06:22Z) - Cavity-Born-Oppenheimer Hartree-Fock Ansatz: Light-matter Properties of
Strongly Coupled Molecular Ensembles [0.0]
We present an ab-initio Hartree-Fock ansatz in the framework of the cavity Born-Oppenheimer approximation.
We study the collective effects in ensembles of strongly coupled diatomic hydrogen fluoride molecules.
arXiv Detail & Related papers (2023-07-05T11:20:24Z) - Modeling Non-Covalent Interatomic Interactions on a Photonic Quantum
Computer [50.24983453990065]
We show that the cQDO model lends itself naturally to simulation on a photonic quantum computer.
We calculate the binding energy curve of diatomic systems by leveraging Xanadu's Strawberry Fields photonics library.
Remarkably, we find that two coupled bosonic QDOs exhibit a stable bond.
arXiv Detail & Related papers (2023-06-14T14:44:12Z) - Unraveling a cavity induced molecular polarization mechanism from collective vibrational strong coupling [0.0]
We show that collective vibrational strong coupling of molecules in thermal equilibrium can give rise to significant local electronic polarizations in the thermodynamic limit.
Our findings suggest that the thorough understanding of polaritonic chemistry, requires a self-consistent treatment of dressed electronic structure.
arXiv Detail & Related papers (2023-06-09T16:18:51Z) - Cavity-Catalyzed Hydrogen Transfer Dynamics in an Entangled Molecular
Ensemble under Vibrational Strong Coupling [0.0]
We numerically solve the Schr"odinger equation to study the cavity-induced quantum dynamics in an ensemble of molecules.
We show that the cavity indeed enforces hydrogen transfer from an enol to an enethiol configuration with transfer rates significantly increasing with light-matter interaction strength.
A non-trivial dependence of the dynamics on ensemble size is found, clearly beyond scaled single-molecule models.
arXiv Detail & Related papers (2023-01-10T16:58:57Z) - Quantum Coherent Control of a Single Molecular-Polariton Rotation [2.2482144023488346]
We present a combined analytical and numerical study for coherent terahertz control of a single molecular polariton.
The presence of a cavity strongly modifies the post-pulse orientation of the polariton, making it difficult to obtain its maximal degree of orientation.
This work offers a new strategy to study rotational dynamics in the strong-coupling regime and provides a method for complete quantum coherent control of a single molecular polariton.
arXiv Detail & Related papers (2022-12-22T12:37:55Z) - Tuning long-range fermion-mediated interactions in cold-atom quantum
simulators [68.8204255655161]
Engineering long-range interactions in cold-atom quantum simulators can lead to exotic quantum many-body behavior.
Here, we propose several tuning knobs, accessible in current experimental platforms, that allow to further control the range and shape of the mediated interactions.
arXiv Detail & Related papers (2022-03-31T13:32:12Z) - Molecular Interactions Induced by a Static Electric Field in Quantum
Mechanics and Quantum Electrodynamics [68.98428372162448]
We study the interaction between two neutral atoms or molecules subject to a uniform static electric field.
Our focus is to understand the interplay between leading contributions to field-induced electrostatics/polarization and dispersion interactions.
arXiv Detail & Related papers (2021-03-30T14:45:30Z) - Molecular spin qudits for quantum simulation of light-matter
interactions [62.223544431366896]
We show that molecular spin qudits provide an ideal platform to simulate the quantum dynamics of photon fields strongly interacting with matter.
The basic unit of the proposed molecular quantum simulator can be realized by a simple dimer of a spin 1/2 and a spin $S$ transition metal ion, solely controlled by microwave pulses.
arXiv Detail & Related papers (2021-03-17T15:03:12Z) - Dynamical Strengthening of Covalent and Non-Covalent Molecular
Interactions by Nuclear Quantum Effects at Finite Temperature [58.999762016297865]
Nuclear quantum effects (NQE) tend to generate delocalized molecular dynamics.
NQE often enhance electronic interactions and, in turn, can result in dynamical molecular stabilization at finite temperature.
Our findings yield new insights into the versatile role of nuclear quantum fluctuations in molecules and materials.
arXiv Detail & Related papers (2020-06-18T14:30:29Z) - Quantum coherent spin-electric control in a molecular nanomagnet at
clock transitions [57.50861918173065]
Electrical control of spins at the nanoscale offers architectural advantages in spintronics.
Recent demonstrations of electric-field (E-field) sensitivities in molecular spin materials are tantalising.
E-field sensitivities reported so far are rather weak, prompting the question of how to design molecules with stronger spin-electric couplings.
arXiv Detail & Related papers (2020-05-03T09:27:31Z)
This list is automatically generated from the titles and abstracts of the papers in this site.
This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.