Related papers: Accurate transferable polarization model derived f…
We determine the energy-level shift experienced by a neutral atom due the quantum electromagnetic interaction with a layered dielectric body. We use the technique of normal-mode expansion to quantize the electromagnetic field in the…
Novel equations for the electric dipole polarizability $\alpha_{_{E1}}$ of low-lying excited states in atomic nuclei -- and the related $(-2)$ moment of the total photo-absorption cross section, $\sigma_{_{-2}}$ -- are inferred in terms of…
Strong field photoemission and electron recollision provide a viable route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal resolution. However, since an {\em ab-initio} treatment of even the…
Microscopic insights into nonlinear interactions are essential for advancing polaritonic devices. Existing studies often rely on phenomenological models that overlook important many-body processes. Based on a material-specific and…
Spatial interferometry, based on the measurement of total absorbed power, can be used to determine the state of coherence of the electromagnetic field to which any energy-absorbing structure is sensitive. The measured coherence tensor can…
We investigate electric-field effects in dilute electrolytes with nonlinear polarization. As a first example of such systems, we add a dipolar component with a relatively large dipole moment $\mu_0$ to an aqueous electrolyte. As a second…
The strengths and short-comings of the point-dipole model for polar fluids of spherical molecules are illustrated by considering the physically more relevant case of extended dipoles formed by two opposite charges $\pm q$ separated by a…
Knowledge of the underlying mechanisms of multiphase flow dynamics in porous media is crucial for optimizing subsurface engineering applications like geological carbon sequestration. However, studying the micro-mechanisms of multiphase…
Many key features in photovoltaic perovskites occur in relatively long time scales and involve mixed compositions. This requires realistic but also numerically simple models. In this work we present a transferable classical force field to…
We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange-correlation holes of the isolated fragments. The expression is based on a…
Theoretical investigations on electrorheological (ER) fluids usually rely on computer simulations. An initial approach for these studies would be the point-dipole (PD) approximation, which is known to err considerably when the particles…
An effective Hamiltonian and equations of motion for treating both the resonant dipole-dipole interaction between two-level atoms and the resonant atom-field interaction are derived, which can suitably be used for studying the influence of…
We have succeeded to develop a model pair interaction which when added to a system of interacting particles can be tuned to arrange the interacting objects into sheets. The interaction is based on the decomposition of the dipole-dipole…
A model is developed with the aim of analyzing interacting superparamagnets. Model is built from magnetic dipolar interaction and demagnetizing mean field concepts. A useful expression for effective demagnetizing factors is achieved, which…
Although a great number of computational models of water are available today, the majority of current biological simulations are done with simple models, such as TIP3P and SPC, developed almost thirty years ago and only slightly modified…
We present a model for molecular materials made up of polar and polarizable molecular units. A simple two state model is adopted for each molecular site and only classical intermolecular interactions are accounted for, neglecting any…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
We combine first principles density functional calculations with empirical relationships for the Coulomb interactions in the `monomer' model of $\kappa$-(BEDT-TTF)$_2X$. This enables us to calculate the parameters for the model of coupled…
Non-local electrostatic interactions associated with the finite solvent size and ion polarizability are investigated within the mean-field linear response theory. To this end, we introduce a field theoretic model of a polar liquid composed…
A charge transfer (CT) model is introduced for strong acceptors like A = F4TCNQ that are ionized on surfaces at low coverage {\theta}. Each A forms a CT dimer with a surface state S. Dipole-dipole repulsion grows as {\theta}^(3/2) up to…