Related papers: Molecular polariton dynamics in realistic cavities

It is known that both linear and nonlinear optical phenomena can be produced when the plasmon in metallic nanostructures are excited by the external electromagnetic waves. In this work, a coupled system of Maxwell equations and a gas…

Density Functional Tight Binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational efficiency over standard Density Functional Theory approaches. However, DFTB models…

We consider an ensemble of homonuclear diatomic molecules coupled to the two polarization directions of a Fabry-P\'erot cavity via fully quantum simulations. Accompanied by analytical results, we identify a coupling mechanism mediated…

Routine investigations of plasmonic phenomena at the quantum level present a formidable computational challenge due to the large system sizes and ultrafast timescales involved. This Feature Article highlights the use of density functional…

Long ranged electrostatic interactions are time consuming to calculate in molecular dynamics and Monte-Carlo simulations. We introduce an algorithmic framework for simulating charged particles which modifies the dynamics so as to allow…

The optical properties of molecules close to plasmonic nanostructures greatly differ from their isolated molecule counterparts. To theoretically investigate such systems in a Quantum Chemistry perspective, one has to take into account that…

Molecular dynamics (MD) simulation based on Langevin equation has been widely used in the study of structural, thermal properties of matters in difference phases. Normally, the atomic dynamics are described by classical equations of motion…

Molecular polaritons have drawn great interest in recent years as a possible avenue for providing optical control over chemical dynamics. A central challenge in the field is to identify physical phenomena that require a quantum rather than…

Previous studies have used numerical methods to optimize the hyperpolarizability of a one-dimensional quantum system. These studies were used to suggest properties of one-dimensional organic molecules, such as the degree of modulation of…

We study the resonant electronic excitation dynamics for ultracold atoms trapped in a deep optical lattice prepared in a Mott insulator state. Excitons in these artificial crystals are similar to Frenkel excitons in Noble atom or molecular…

Theories for the effective polarisability of a small particle in a medium are presented using different levels of approximation: we consider the virtual cavity, real cavity and the hard-sphere models as well as a continuous interpolation of…

Conventional approaches to probing ultrafast molecular dynamics rely on the use of synchronized laser pulses with a well-defined time delay. Typically, a pump pulse excites a wavepacket in the molecule. A subsequent probe pulse can then…

We benchmark a selection of semiclassical and perturbative dynamics techniques by investigating the correlated evolution of a cavity-bound atomic system to assess their applicability to study problems involving strong light-matter…

We theoretically investigate the scenario of a semiconductor quantum well in a microcavity, where the band structure is arranged such that optically excited electron-hole pairs cannot form Coulomb-bound excitonic states. However, it is…

Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…

The self-consistent modeling of vacuum polarization due to virtual electron-positron fluctuations is of relevance for many near term experiments associated with high intensity radiation sources and represents a milestone in describing…

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…

Classical polarizable approaches have become the gold standard for simulating complex systems and processes in the condensed phase. These methods describe intrinsically dissipative polarizable media, requiring a formal definition within the…

Polaritons are quasiparticles arising from the strong coupling of electromagnetic waves in cavities and dipolar oscillations in a material medium. In this framework, localized surface plasmon in metallic nanoparticles defining optical…

We demonstrate how the transport properties of molecular polaritons in optical cavities can be extracted from a microscopic modeling of pump-probe spectroscopy. Our approach combines a mean-field treatment of the light-matter Hamiltonian…