Related papers: Generalized Moment Correction for Long-Ranged Elec…
By means of a canonical transformation it is shown how it is possible to recast the equations for molecular nonlinear optics to completely eliminate ground-state static dipole coupling terms. Such dipoles can certainly play a highly…
We present a new approach to efficiently simulate electrolytes confined between infinite charged walls using a 3d Ewald summation method. The optimal performance is achieved by separating the electrostatic potential produced by the charged…
Natural optical activity is the paradigmatic example of an effect originating in the weak spatial inhomogeneity of the electromagnetic field on the atomic scale. In molecules, such effects are well described by the multipole theory of…
In this work, we provide the mathematical elements we think essential for a proper understanding of the calculus of the electrostatic energy of point-multipoles of arbitrary order under periodic boundary conditions. The emphasis is put on…
Spectral methods of moments provide a powerful tool for learning the parameters of latent variable models. Despite their theoretical appeal, the applicability of these methods to real data is still limited due to a lack of robustness to…
A new approach to nonperturbative calculations in quantum electrodynamics is proposed. The approach is based on a regular iteration scheme for solution of Schwinger-Dyson equations for generating functional of Green functions. The approach…
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…
Doubly polar molecules, possessing an electric dipole moment and a magnetic dipole moment, can strongly couple to both an external electric field and a magnetic field, providing unique opportunities to exert full control of the system…
An efficient real space method is derived for the evaluation of the Madelung's potential of ionic crystals. The proposed method is an extension of the Evjen's method. It takes advantage of a general analysis for the potential convergence in…
We present three schemes to go beyond the electric-dipole approximation in X-ray absorption spectroscopy calculations within a four-component relativistic framework. The first is based on the full semi-classical light-matter interaction…
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…
We perform successive umbrella sampling grand canonical Monte Carlo computer simulations of the original ST2 model of water in the vicinity of the proposed liquid-liquid critical point, at temperatures above and below the critical…
The continuum-scale electrokinetic porous-media flow and excess charge redistribution equations are uncoupled using eigenvalue decomposition. The uncoupling results in a pair of independent diffusion equations for "intermediate" potentials…
In various astrophysics settings it is common to have a two-fluid relativistic plasma that interacts with the electromagnetic field. While it is common to ignore the displacement current in the ideal, classical magnetohydrodynamic limit,…
Ewald summation is an important technique used to deal with long-range Coulomb interaction. While it is widely used in simulations of molecules and solid state materials, many important results are dispersed in literature and their…
Given a partition of a large system into an active quantum mechanical (QM) region and its environment, we present a simple way of embedding the QM region into an effective electrostatic potential representing the environment. This potential…
In this work we propose a generalization of the Moment Guided Monte Carlo method developed in [11]. This approach permits to reduce the variance of the particle methods through a matching with a set of suitable macroscopic moment equations.…
Particle distributions in weakly collisional environments such as the magnetosphere have been observed to show deviations from the Maxwellian distribution. These can often be reproduced in kinetic simulations, but fluid models, which are…
Particle-mesh methods, such as the particle-in-cell (PIC) method, cannot retain exact pairwise interaction at sub-cell scales. For dense nonneutral relativistic electron bunches, this makes it difficult to accurately capture the…
We use a post-Gaussian variational approach to non-perturbatively study a general class of interacting bosonic quantum field theories with generalized dipole symmetries and fractonic behaviour. We find that while a Gaussian approach allows…