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Cavity quantum electrodynamics of multipartite systems is studied in depth, which consist of an arbitrary number of emitters in interaction with an arbitrary number of cavity modes. The governing model is obtained by taking the full…
Mean-field electrostatics is used to calculate the bending moduli of an electric double layer for fixed surface charge density of a macroion in a symmetric 1:1 electrolyte. The resulting expressions for bending stiffness, Gaussian modulus,…
We consider the dynamic Biot model describing the interaction between fluid flow and solid deformation including wave propagation phenomena in both the liquid and solid phases of a saturated porous medium. The model couples a hyperbolic…
We propose a new model for estimating the free energy of forming a molecular cavity in a solvent, by assuming this energy is dominated by the electrostatic energy associated with creating the static (interface) potential inside the cavity.…
We extend the chemical-potential-based free-energy lattice Boltzmann (LB) model of Li et al. [Phys. Rev. E 103, 013304 (2021)] by integrating generalized equilibria, originally formulated for the color-gradient LB model using sixth-order…
A thermodynamically consistent framework able to model either diffusive and displacive phase transitions is proposed. The first law of thermodynamics, the balance of linear momentum equation and the Cahn-Hilliard equation for solute mass…
The local approach to computing electrostatic interactions proposed by Maggs and adapted by Pasichnyk for molecular dynamics simulations is extended to situations where the dielectric background medium is inhomogeneous. We furthermore…
A cell-centered implicit-explicit updated Lagrangian finite volume scheme on unstructured grids is proposed for a unified first order hyperbolic formulation of continuum fluid and solid mechanics. The scheme provably respects the stiff…
We consider a model of liquid crystals, based on a nonlinear hyperbolic system of differential equations, that represents an inviscid version of the model proposed by Qian and Sheng. A new concept of dissipative solution is proposed, for…
Consider a homogenous fluid membrane described by the Helfrich-Canham energy, quadratic in the mean curvature of the membrane surface. The shape equation that determines equilibrium configurations is fourth order in derivatives and cubic in…
A dielectric model of electrostatic solvation is applied to describe potentials of mean force in water along reaction paths for: a) formation of a sodium chloride ion pair; b) the symmetric SN2 exchange of chloride in methylchloride; and c)…
We derive thermodynamically consistent models for diblock copolymer solutions coupled with the electric and magnetic field, respectively. These models satisfy the second law of thermodynamics and therefore are therefore thermodynamically…
The sample-based quantum diagonalization (SQD) method shows great promise in quantum-centric simulations of ground state energies in molecular systems. Inclusion of solute-solvent interactions in simulations of electronic structure is…
The theoretical description of materials' properties driven out of equilibrium has important consequences in various fields such as semiconductor spintronics, nonlinear optics, continuous and discrete quantum information science and…
Obtaining the total wavefunction evolution of interacting quantum systems provides access to important properties, such as entanglement, shedding light on fundamental aspects, e.g. quantum energetics and thermodynamics, and guiding towards…
Light-matter coupled Hamiltonians are central to cavity materials engineering and polaritonic chemistry, but are challenging to simulate with classical hardware due to the scaling of the Hilbert space with the number of quantum photon modes…
We study a dissipative system of nonlinear and nonlocal equations modeling the flow of electrohydrodynamics. The existence, uniqueness and regularity of solutions is proven for general $\mathbf{L}^2$ initial data in two space dimensions and…
In this paper we study a moving free boundary problem related to the the cavitation modeling in lubricated devices. More precisely, a characteristics method combined with a weak formulation in a mixed form is introduced for the Elrod-Adams…
We present a robust scheme for solving the electrokinetic equations. This goal is achieved by combining the lattice-Boltzmann method (LB) with a discrete solution of the convection-diffusion equation for the different charged and neutral…
A class of variational schemes for the hydrodynamic-electrodynamic model of lossless free-electron gas in a quasineutral background is developed for high-quality simulations of surface plasmon polaritons. The Lagrangian density of lossless…