Related papers: Physical meaning of the Ewald sum method
Using a thermodynamic integration scheme, we compute the free energy cost per unit area, $\gamma$, of forming an interface between a crystal and a frozen structured wall, formed by particles frozen into the same equilibrium structure as the…
A novel approach based on dynamic thermal vibration is proposed to calculate the heat capacity and thermal expansion coefficient (TEC) for metal crystalline materials from 0K to the melting point. The motion of metal atomic clusters is…
In this pedagogical work we point out a subtle mistake that can be done by undergraduate or graduate students in the computation of the electrostatic energy of a system containing charges and perfect conductors if they naively use the image…
An equation of state (EOS) for uniform nuclear matter is constructed at zero and finite temperatures with the variational method starting from the realistic nuclear Hamiltonian composed of the Argonne V18 and UIX potentials. The energy is…
Extending to continuous potentials a cleaving wall molecular-dynamics simulation method recently developed for the hard-sphere system [Phys.Rev.Lett 85, 4751 (2000)], we calculate the crystal-melt interfacial free energies, $\gamma$, for a…
We derive thermal QCD sum rules for the correlation function of two vector currents in the rho-meson channel. It takes into account the leading non-perturbative corrections from the additional operators, which appear due to the breakdown of…
The sign problem in numerical calculations of the QCD Euclidean space path integral of QCD with a chemical potential vanishes if the chemical potential is imaginary. Moreover, calculations of the partition function with imaginary chemical…
The potential energy of a static charge distribution on a lattice is rigorously computed in the standard compact quantum electrodynamic model. The method used follows closely that of Weyl for ordinary quantum electrodynamics in continuous…
Going beyond the classical Gaussian approximation of Einstein's fluctuation theory, Ruppeiner gave it a Riemannian geometric structure with an entropic metric. This yielded a fundamental quantity - the Riemannian curvature, which was used…
The atomic scale is the only relevant thermodynamic scale in our universe, since quantum properties restrict classical considerations of subatomic physics and disappear for larger scales. Then the characteristic energy that dictates the…
The effect of an oscillating electric field normal to a metallic surface may be described by an effective potential. This induced potential is calculated using semiclassical variants of the random phase approximation (RPA). Results are…
Phonon frequency moments and thermodynamic functions (electrostatic and vibrational parts of the free energy, internal energy, and heat capacity) are calculated for bcc and fcc Coulomb crystals in the harmonic approximation with a…
Estimating the temperature and metal abundance of the intracluster and the intragroup media is crucial to determine their global metal content and to determine fundamental cosmological parameters. When a spatially resolved temperature or…
Accurate description of finite-temperature vibrational dynamics is indispensable in the computation of two-dimensional electronic spectra. Such simulations are often based on the density matrix evolution, statistical averaging of initial…
An analytical procedure for calculating the critical temperature and estimating the size of critical region for a cell fluid model is developed. Our numerical calculations are illustrated by the case of the Morse potential parameters…
The interfacial free energy between a crystal and a fluid, {\gamma} cf, is a highly relevant parameter in phenomena such as wetting or crystal nucleation and growth. Due to the difficulty of measuring {\gamma} cf experimentally, computer…
Fast Ewald summation efficiently evaluates Coulomb interactions and is widely used in molecular dynamics simulations. It is based on a split into a short-range and a long-range part, where evaluation of the latter is accelerated using the…
In a number of problems in computational physics, a finite sum of kernel functions centered at $N$ particle locations located in a box in three dimensions must be extended by imposing periodic boundary conditions on box boundaries. Even…
We present a technique to efficiently compute long-range interactions in systems with periodic boundary conditions. We extend the well-known Ewald method by using a linear combination of screening Gaussian charge distributions instead of…
Various types of equilibrium processes involve electric fields. In some cases, the electrical energy appears to be negative (e.g. if the voltage is fixed by an external source). This paper explains how to derive the correct thermo-dynamic…