Calculating the pressure in simulations using periodic boundary conditions
type: Item
instance of: scholarly article
title: Calculating the pressure in simulations using periodic boundary conditions
zbMATH Open document ID: 0840.70013
DOI: 10.1007/BF02186852
author: E. R. Smith
published in: Journal of Statistical Physics
publication date: 1996-03-19T00:00:00Z
review text: Because it is not immediately clear how to write down a proper Hamiltonian for a system in periodic boundary conditions, particularly with Coulomb interactions, we consider a large, finite array of copies of a basic simulation cell containing \(N\) particles with some interaction between them. We also put \(N\) independent copy particles in each of the copy cells of the array and write down a constrained Lagrangian for the whole system. We derive a Hamiltonian for the whole system with constraints and then derive the equations of motion and a virial expression for the pressure tensor in terms of the forces on the system.
Mathematics Subject Classification ID: 70H05
Mathematics Subject Classification ID: 82B21
zbMATH DE Number: 843827
zbMATH Keywords: virial theorem
zbMATH Keywords: Coulomb interactions
zbMATH Keywords: \(N\) particles
zbMATH Keywords: constrained Lagrangian
zbMATH Keywords: Hamiltonian
zbMATH Keywords: pressure tensor
MaRDI profile type: Publication
cites work: Q3996938
cites work: Q3331506
cites work: Hamilton's equations for constrained dynamical systems
cites work: Electrostatic energy in ionic crystals
full work available at URL: https://doi.org/10.1007/bf02186852
OpenAlex ID: W2039598012
description: scientific article; zbMATH DE number 843827