相关论文: Ewald summation for ion-dipole mixture under diele…
By coupling a probe transition to a Rydberg state using electro-magnetically induced transparency (EIT) we map the strong dipole-dipole interactions onto an optical field. We characterize the resulting cooperative optical non-linearity as a…
The numerical simulation of the 3D incompressible Euler equation is analyzed with respect to different integration methods. The numerical schemes we considered include spectral methods with different strategies for dealiasing and two…
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…
A novel dielectric scheme is proposed for strongly coupled electron liquids that handles quantum mechanical effects beyond the random phase approximation level and treats electronic correlations within the integral equation theory of…
A highly accurate method for simulating surfactant-covered droplets in two-dimensional Stokes flow with solid boundaries is presented. The method handles both periodic channel flows of arbitrary shape and stationary solid constrictions. A…
Recently, there has been much interest in simulating quantum field theory effects of matter and gauge fields. In a recent work [Phys. Rev. Lett. 107, 275301 (2011)] a method for simulating compact Quantum Electrodynamics (cQED) using…
The Bose condensation of 2D dipolar excitons in quantum wells is numerically studied by the diffusion Monte Carlo simulation method. The correlation, microscopic, thermodynamic, and spectral characteristics are calculated. It is shown that,…
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…
We study a model of dyons for SU(2) Yang-Mills theory at finite temperature T < T_c, in particular its ability to generate a confining force between a static quark antiquark pair. The interaction between dyons corresponds to a long-range…
In computational molecular science, calculation of electrostatic interactions involving charged atoms - the strongest interactions in condensed phases, is a major bottleneck. We propose a quantum-classical algorithm for fast, yet, accurate…
The influence of the chain degree of ionization on the adsorption of weak polyelectrolytes on neutral and on oppositely and likely charged surfaces is investigated for the first time, by means of Monte Carlo simulations with the mesoscopic…
We propose an extrapolation technique that allows accuracy improvement of the discrete dipole approximation computations. The performance of this technique was studied empirically based on extensive simulations for 5 test cases using many…
We present a review of the discrete dipole approximation (DDA), which is a general method to simulate light scattering by arbitrarily shaped particles. We put the method in historical context and discuss recent developments, taking the…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
In this paper, a review on dielectric mixtures and the importance of the numerical simulations of dielectric mixtures are presented. It stresses on the interfacial polarization observed in mixtures. It is shown that this polarization can…
The association of ions in electrolyte solutions at very low concentration and low temperature is studied using computer simulations and quasi-chemical ion-pairing theory. The specific case of the restricted primitive model (charged hard…
We present an easy-to-implement numerical method for analyzing electromagnetic wave propagation in dielectric rings. Our approach employs a finite-difference-based solver in cylindrical coordinates, solving a mixed electric-magnetic field…
We present a simulation method that allows us to calculate the titration curves for systems undergoing protonation/deprotonation reactions -- such as charged colloidal suspensions with acidic/basic surface groups, polyelectrolytes,…
The electrostatic potential and energy of point charges in a real crystal, in the presence of thermal vibrations, is obtained as a special case of the Fourier method. Incorporating the role of thermal vibrations in electrostatic energy…
We present a theory to compute the force due to light upon a particle on a dielectric plane by the Coupled Dipole Method (CDM). We show that, with this procedure, two equivalent ways of analysis are possible, both based on Maxwell's stress…