Calculation of entropy with computer simulation methods

✍ Scribed by Hagai Meirovitch

• Book ID: 103018724
• Publisher: Elsevier Science
• Year: 1977
• Tongue: English
• Weight: 440 KB
• Volume: 45
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(77)80297-2

✦ Synopsis

A new approximate method for cakulating entropy with ccrnputer simuIation methods is proposed. The sampling probabihty of an equihbrium system confiiration is calculated by means of the frequency of occurrence of what we call here local states (reIated to the state o* the particle and its neighbors); hence entropy can be calculated as well. Tbe method is applied to the Metropolis' Monte Carlo simulation for the case of the square Ising lattice. The results are in very good agreement with theory even close to the critical temperature. The method is used also to calculate non-equilibrium entropy.