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A lattice dynamical formalism based on nonaffine response theory is derived for non-centrosymmetric crystals, accounting for long-range interatomic interactions using the Ewald method. The framework takes equilibrated static configurations…
We present a technique to efficiently compute long-range interactions in systems with periodic boundary conditions. We extend the well-known Ewald method by using a linear combination of screening Gaussian charge distributions instead of…
We study a linearly transformed particle method for the aggregation equation with smooth or singular interaction forces. For the smooth interaction forces, we provide convergence estimates in $L^1$ and $L^\infty$ norms depending on the…
We analytically examine the pair interaction for parallel, discrete helices of charge. Symmetry arguments allow for the energy to be decomposed into a sum of terms, each of which has an intuitive geometric interpretation. Truncated Fourier…
This work is motivated by the classical discrete elastic rod model by Audoly et al. We derive a discrete version of the Kirchhoff elastic energy for rods undergoing bending and torsion and prove $\Gamma$-convergence to the continuous model.…
We present a new ab initio method for calculating effective onsite Coulomb interactions of itinerant and strongly correlated electron systems. The method is based on constrained local density functional theory formulated in terms of…
Lattice sum rules are checked using lattice perturbation theory. The action sum rule gives a relation between the quark-antiquark potential, its logarithmic derivative with respect to distance and the expectation value of the action; the…
The effect of long-ranged Coulomb interaction on the low energy properties (momentum distribution function, density of states, electron spectral function, and $4k_F$ correlation function) of one-dimensional electron systems is determined…
Numerical simulation of Electroconvective vortices behavior in the presence of Couette flow between two infinitely long electrodes is investigated. The two-relaxation-time Lattice Boltzmann Method with fast Poisson solver solves for the…
We present an approximate method for calculating the electrostatic free energy of concentrated protein solutions. Our method uses a cell model and accounts for both the coulomb energy and the entropic cost of Donnan salt partitioning. The…
A computer adapted fluctuation formula for the calculation of the wavevector- and frequency-dependent dielectric permittivity for interaction site models of polar fluids within the Ewald summation technique is proposed and applied to…
Charged systems interacting via Coulomb forces can be efficiently simulated by introducing a local, diffusing degree of freedom for the electric field. This paper formulates the continuum electrodynamic equations corresponding to the…
A smooth path of rearrangement from the body-centered cubic (bcc) to the face-centered cubic (fcc) lattice is obtained by introducing a single parameter to cuboidal lattice vectors. As a result, we obtain analytical expressions in terms of…
We determine the interaction potential of a solitonic dipole in the singlet state, modeled as an SU(2) field, using improved lattice simulations of two stationary solitons at varying separations. The potential is extracted from the energy…
A new iterative method is developed to numerically calculate the periodic, matched beam envelope solution of the coupled Kapchinskij-Vladimirskij (KV) equations describing the transverse evolution of a beam in a periodic, linear focusing…
A class of radial, polynomial cutoff functions $f_{\textrm{c}n}(r)$ for short-ranged pair potentials or related expressions is proposed. Their derivatives up to order $n$ and $n+1$ vanish at the outer cutoff $r_\textrm{c}$ and an inner…
Analytical solutions to the lattice Boltzmann Equation make it possible to study the method itself, explore the properties of its collision operator, and identify implementations of boundary conditions. In this paper, we propose a method to…
We present numerical methods to solve the Generalized Hartree-Fock theory for fermionic systems in lattices, both in thermal equilibrium and out of equilibrium. Specifically, we show how to determine the covariance matrix corresponding to…
The effects of gauge interactions in graphene have been analyzed up to now in terms of effective models of Dirac fermions. However, in several cases lattice effects play an important role and need to be taken consistently into account. In…
Computer simulations of model systems are widely used to explore striking phenomena in promising applications spanning from physics, chemistry, biology, to materials science and engineering. The long range electrostatic interactions between…