Related papers: Electrostatic Energy Calculations for Molecular Dy…
The Coulomb energy of a small metallic island coupled to an electrode by a tunnel junction is investigated. We employ Monte Carlo simulations to determine the effective charging energy for arbitrary tunneling strength. For small tunneling…
The assumption is made that only transversely polarized photons are needed for a correct description of Quantum Electrodynamics. A simple mathematical transformation is used to introduce new field operators which satisfy the full Maxwell…
A new method to determine electron correlation energy is described. This method is based on a better representation of the potential due to interacting electrons that is obtained by specifying both the average and standard deviation. The…
The method of screening and renormalization for including the Coulomb interaction in the framework of momentum-space integral equations is applied to the three- and four-body nuclear reactions. The Coulomb effect on the observables and the…
In this work we apply Thompson's method (of the dimensions and scales) to study some features of the Quantum Electro and Chromodynamics. This heuristic method can be considered as a simple and alternative way to the Renormalisation Group…
The potential concept that is successful in classical electrodynamics should also be applicable to the nonlinear electromagnetic forces acting on matter. The obvious method of determining these potentials should be provided by Helmholtz's…
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…
In this work, we consider the pressure of Coulomb systems, in which particles interact via a volume-dependent potential (in particular, the Ewald potential). We confirm that the expression for virial pressure should be corrected in this…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
In this note, we address some issues concerning the accurate pressure calculation of Coulomb systems with periodic boundary conditions. First, we prove that the formulas for the excess part of the pressure with Ewald summation also reduce…
In a previous paper a method was developed to subtract the interactions due to periodically replicated charges (or other long-range entities) in one spatial dimension. The method constitutes a generalized "electrostatic layer correction"…
Molecular dynamics (MD) simulations are used to calculate transport coefficients in a two-component plasma interacting through a repulsive Coulomb potential. The thermal conductivity, electrical conductivity, electrothermal coefficient,…
The Coulomb problem for continuous charge distributions is a central problem in physics. Powerful methods, that scale linearly with system size and that allow us to use different resolutions in different regions of space are therefore…
The energy density functional (EDF) method is very widely used in nuclear physics, and among the various existing functionals those based on the relativistic Hartree (RH) approximation are very popular because the exchange contributions…
We study the electrostatic energy of binary ionic mixtures (BIMs) in the form of Coulomb crystals with the main focus on ordered crystals. We consider 15 different binary bcc-like lattices, accurately calculate their electrostatic energies…
Author presents mathematical model for acting-on-a-distance attractive and repulsive forces based on propagation of energy waves that produces Newton expression for gravitational and Coulomb expression for electrostatic forces. Model uses…
We report variational and diffusion Quantum Monte Carlo ground-state energies of the three-dimensional electron gas using a model periodic Coulomb interaction and backflow corrections for N=54, 102, 178, and 226 electrons. We remove…
Lekner and Sperb's work on the evaluation of Coulomb energy and forces under periodic boundary conditions is generalized that makes it possible to use a triclinic unit cell in simulations in 3D rather than just an orthorhombic cell. The…
Free energies of molecules can be calculated by quantum computations or by normal mode classical calculations. However, the first can be computationally impractical for large molecules and the second is based on the assumption of harmonic…
An efficient real space method is derived for the evaluation of the Madelung's potential of ionic crystals. The proposed method is an extension of the Evjen's method. It takes advantage of a general analysis for the potential convergence in…