Related papers: Real space pairwise electrostatic summation in a u…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
A general and rigorous method to deal with singularities at the origin of a polar coordinate system is presented. Its power derives from a clear distinction between the radial distance and the radial coordinate variable, which makes that…
Stochastic density functional theory is applied to analyze the conductivity of strong two species electrolytes at arbitrary field strengths. The corresponding stochastic equations for the density of the electrolyte species are solved by…
The possibility that like-charges can attract each other under the mediation of mobile counterions is by now well documented experimentally, numerically, and analytically. Yet, obtaining exact results is in general impossible, or restricted…
We study the equilibrium statistical mechanics of classical two-dimensional Coulomb systems living on a pseudosphere (an infinite surface of constant negative curvature). The Coulomb potential created by one point charge exists and goes to…
Plane wave density functional theory codes generally assume periodicity in all three dimensions. This causes difficulties when studying charged systems, for instance energies per unit cell become infinite, and, even after being renormalised…
We present an analytic ansatz to find the effective electrostatic potential and Coulomb correlations in multicenter problems, specifically homogeneous and doped clusters of metal atoms. The approach is based on a quasi-classical…
The inhomogeneous wave equations for the scalar, vector, and Hertz potentials are derived starting from retarded charge, current, and polarization densities and then solved in the reciprocal (or k-) space to obtain general solutions, which…
We present a general method for determining screened Coulomb parameters in molecular assemblies, in particular organic molecular crystals. This allows us to calculate the interaction parameters used in a generalized Hubbard model…
We consider two related problems: the first is the minimization of the "Coulomb renormalized energy" of Sandier-Serfaty, which corresponds to the total Coulomb interaction of point charges in a uniform neutralizing background (or rather…
We propose a simple and efficient real-space approach for the calculation of the ground-state energies of Wigner crystals in 1, 2, and 3 dimensions. To be precise, we calculate the first two terms in the asymptotic expansion of the total…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
Closed-form expressions for all matrix elements required for variational calculation of the electronic structure of periodic solids have been derived using a basis of explicitly correlated Gaussians (ECGs). Periodic basis functions are…
Using the specific model of a system of like charged ions confined between two planar like charged surfaces, we compare the predictions for the energy and density profile of four simulation methods available to treat the long range Coulomb…
Using a variation of the celebrated Volkov solution, the Klein-Gordon equation for a charged particle is reduced to a set of ordinary differential equations, exactly solvable in specific cases. The new quantum relativistic structures can…
The vacuum-polarization correction for bound electrons or muons is examined. The objective is to formulate a framework for calculating the correction from bound-state quantum electrodynamics entirely in coordinate space, including the…
In an external constant magnetic field, so strong that the electron Larmour length is much shorter than its Compton length, we consider the modification of the Coulomb potential of a point charge owing to the vacuum polarization. We…
We examine the accuracy of an intrinsically one-dimensional quantum electrodynamics to predict accurately the forces and charges of a three-dimensional system that has a high degree of symmetry and therefore depends effectively only on a…
We provide two independent systematic methods of performing $D$-dimensional physical-state sums in gauge theory and gravity in such a way so that spurious light-cone singularities are not introduced. A natural application is to generalized…