Related papers: Real space pairwise electrostatic summation in a u…
The computation of the one-loop effective action in a radially symmetric background can be reduced to a sum over partial-wave contributions, each of which is the logarithm of an appropriate one-dimensional radial determinant. While these…
Astrophysical observations suggest that magnetic reconnection in relativistic plasmas plays an important role in the acceleration of energetic particles. Modeling this accurately requires numerical schemes capable of addressing large scales…
Theoretical estimates for the cutoff errors in the Ewald summation method for dipolar systems are derived. Absolute errors in the total energy, forces and torques, both for the real and reciprocal space parts, are considered. The…
A complete solution to the inverse problem of Kohn-Sham (KS) density functional theory is proposed. Our method consists of two steps. First, the effective KS potential is determined from the ground state density of a given system. Then, the…
Different schemes for the treatment of long-ranged electrostatic interactions will be examined for water simulations using the polarizable fluctuating charge potential. Several different methods are compared, including Ewald sums, potential…
We present the theoretical foundations and the implementation details of a density-functional approach for coupled photons, electrons, and effective nuclei in non-relativistic quantum electrodynamics. Starting point of the formalism is a…
The $r^{-n}$ interaction energy, $1\leq n< 3$, for a infinitely periodic system with explicit charges and a neutralizing, uniform background charge density is derived. An Ewald based expression for this energy has an extra term proportional…
Electron density and electron momentum density, while independently tractable experimentally, bear no direct connection without going through the many-electron wave function. However, invoking a variant of the constrained-search formulation…
We present a rigorous Ewald summation formula to evaluate the electrostatic interactions in two-dimensionally periodic planar interfaces of three-dimensional systems. By rewriting the Fourier part of the summation formula of the original…
The theory relevant to the study of matter in equilibrium with the radiation field is thermal quantum electrodynamics (TQED). We present a formulation of the theory, suitable for non relativistic fluids, based on a joint functional integral…
The density-functional approach to quantum electrodynamics is extending traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we…
We study a one dimensional Coulomb system, where two charged colloids are neutralized by a collection of point counterions, with global neutrality. Temperature being given, two situations are addressed: the colloids are either kept at fixed…
We compute the expectations of the squares of the electric and magnetic fields in the vacuum region outside a half-space filled with a uniform non-dispersive dielectric. This gives predictions for the Casimir-Polder force on an atom in the…
A sufficiently damped iteration of the Kohn-Sham equations with the exact functional is proven to always converge to the true ground-state density, regardless of the initial density or the strength of electron correlation, for finite…
An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…
It is observed that the exact interacting ground-state electronic energy of interest may be obtained directly, in principle, as a simple sum of orbital energies when a universal density-dependent term is added to $w\left(\left[ \rho…
The ENUF method, i.e., Ewald summation based on the Non-Uniform FFT technique (NFFT), is implemented in Dissipative Particle Dynamics (DPD) simulation scheme to fast and accurately calculate the electrostatic interactions at mesoscopic…
An exact solution is given for a two-dimensional model of a Coulomb gas, more general than the previously solved ones. The system is made of a uniformly charged background, positive particles, and negative particles, on the surface of a…
The equilibrium density profiles in a classical multicomponent plasma near a hard wall made with a dielectric material characterized by a relative dielectric constant $\ew$ are studied from the first Born-Green-Yvon equation combined with…
Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most efficient methods are currently based on particle-mesh Ewald…