相关论文: Electrostatic Energy Calculations for Molecular Dy…

We describe a formalism for calculating electroweak Sudakov logarithms in the Coulomb gauge. This formalism is applicable to arbitrary electroweak processes. For illustration we focus on the specific reactions e^+e^- -> f \bar{f} and e^+e^-…

A purely group-theoretical approach (for which the symmetric group plays a central r\^ole), based upon the use of properties of fractional-parentage coefficients and isoscalar factors, is developed for the derivation of the Coulomb energy…

Straight line trajectories are commonly used in semi-classical calculations of the first-order Coulomb excitation cross section at intermediate energies, and simple corrections are often made for the distortion of the trajectories that is…

Atomic forces are calculated for first-row monohydrides and carbon monoxide within electronic quantum Monte Carlo (QMC). Accurate and efficient forces are achieved by using an improved method for moving variational parameters in variational…

Ewald summation is widely used to calculate electrostatic interactions in computer simulations of condensed-matter systems. We present an analysis of the errors arising from truncating the infinite real- and Fourier-space lattice sums in…

We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of Poisson equation using periodic Green functions. It is shown that the electrostatic energy…

One-dimensional ideal diatomic gas is simulated through possible types of motion of a molecule. Energy of each type of its motion is calculated from theory and numerical method. Calculation of kinetic energy of an atom in…

A proper treatment of electrostatic interactions is crucial for the accurate calculation of forces in computer simulations. Electrostatic interactions are typically modeled using Ewald based methods, which have become one of the…

We present a clear and rigorous derivation of the Ewald-like method for calculation of the electrostatic energy of the systems infinitely periodic in two-dimensions and of finite size in the third dimension (slabs) which is significantly…

The efficiency of the variational perturbation theory [Phys. Rev. C {\bf 62}, 045503 (2000)] formulated recently for many-particle systems is examined by calculating the ground state correlation energy of the 3D electron gas with the…

Long ranged electrostatic interactions are time consuming to calculate in molecular dynamics and Monte-Carlo simulations. We introduce an algorithmic framework for simulating charged particles which modifies the dynamics so as to allow…

An effective method based on Hubbard-Schofield approach [Phys. Lett. A {\bf 40}, 245 (1972)] is developed to calculate the free energy of classical Coulomb systems. This method significantly simplifies the derivation of the cluster…

The quality of biomolecular simulations critically depends on the accuracy of the force field used to calculate the potential energy of the molecular configurations. Currently, most simulations employ non-polarisable force fields, which…

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…

We show that finite-range alternatives to the standard long-range BKS pair potential for silica might be used in molecular dynamics simulations. We study two such models that can be efficiently simulated since no Ewald summation is…

The methodology based on the association of the Variational Method with Supersymmetric Quantum Mechanics is used to evaluate the energy states of the confined hydrogen atom.

Large molecular dynamics simulations (millions of atoms, tens of microseconds, thousands of processors) hit the strong scalability wall: simulation on twice as many processors does not take half the time. Inspired by large N-body space…

Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods. More advanced models have also been proposed, using…

We investigate the Coulomb phase shift, and derive and analyze new and more precise analytical formulae. We consider next to leading order terms to the Stirling approximation, and show that they are important at small values of the angular…

We derive analytic solutions for the potential and field in a one-dimensional system of masses or charges with periodic boundary conditions, in other words Ewald sums for one dimension. We also provide a set of tools for exploring the…