Related papers: Real space pairwise electrostatic summation in a u…
A simple 1-D relativistic model for a diatomic molecule with a double point interaction potential is solved exactly in a constant electric field. The Weyl-Titchmarsh-Kodaira method is used to evaluate the spectral density function, allowing…
The low-energy scattering of two charged particles is analyzed using a renormalization group approach based on dimensional regularization with power-divergence subtraction. A nontrivial solution with a marginally unstable direction is…
Quantitative estimates are derived, on the whole space, for the relative entropy between the joint law of random interacting particles and the tensorized law at the limiting systeme. The developed method combines the relative entropy method…
An abstract framework for constructing stable decompositions of the spaces corresponding to general symmetric positive definite problems into "local" subspaces and a global "coarse" space is developed. Particular applications of this…
This work deals with an Abelian gauge field in the presence of an electric charge immersed in a medium controlled by neutral scalar fields, which interact with the gauge field through a generalized dielectric function. We develop an…
Our curiosity-driven desire to "see" chemical bonds dates back at least one-hundred years, perhaps to antiquity. Sweeping improvements in the accuracy of measured and predicted electron charge densities, alongside our largely bondcentric…
An exact solution for the field of a charge in a uniformly accelerated noninertial frame of reference (NFR) alongside the "Equivalent Situation Postulate" allows one to find space-time structure as well as fields from arbitrarily shaped…
One of the great challenges of electronic structure theory is the quest for the exact functional of density functional theory. Its existence is proven, but it is a complicated multivariable functional that is almost impossible to…
The introduction of the infinite boundary terms and the pairwise interactions [J. Chem. Theory Comput., 10, 5254, (2014)] enables a physically intuitive approach for deriving electrostatic energy and pressure for both neutral and…
We present here a formulation of the electronic ground-state energy in terms of the second order reduced density matrix, using a duality argument. It is shown that the computation of the ground-state energy reduces to the search of the…
We investigate the steady state properties of an active fluid modeled as an assembly of soft repulsive spheres subjected to Gaussian colored noise. Such a noise captures one of the salient aspects of active particles, namely the persistence…
Simulating the electromagnetic properties of large-scale, complex metamaterial structures demands significant time and memory resources. If these large-scale structures can be divided into smaller, simpler components, the overall cost of…
We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve…
The density functional approach in the Kohn-Sham approximation is widely used to study properties of many-electron systems. Due to the nonlinearity of the Kohn-Sham equations, the general self-consistence searching method involves…
The ultra-relativistic Euler equations for an ideal gas are described in terms of the pressure $p$, the spatial part $\underline{u} \in \R^3$ of the dimensionless four-velocity and the particle density $n$. Radially symmetric solutions of…
Thermodynamics and dynamics of a classical two-dimensional system with dipole-like isotropic repulsive interactions are studied systematically using extensive molecular dynamics (MD) simulations supplemented by appropriate theoretical…
We introduce an accurate and efficient method for a class of nonlocal potential evaluations with free boundary condition, including the 3D/2D Coulomb, 2D Poisson and 3D dipolar potentials. Our method is based on a Gaussian-sum approximation…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
We test the concepts of renormalized charge and potential saturation, introduced within the framework of highly asymmetric Coulomb mixtures, on exactly solvable Coulomb models. The object of study is the average electrostatic potential…
In the distributed nucleus approximation we represent the singular nucleus as smeared over a smallportion of a Cartesian grid. Delocalizing the nucleus allows us to solve the Poisson equation for theoverall electrostatic potential using a…