Using the Metropolis Algorithm To Calculate Thermodynamic Quantities: An Undergraduate Computational Experiment

• Godfrey S. Beddard ^[1]
  1. [1] University of Leeds

     University of Leeds

     Reino Unido

     
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 88, Nº 5, 2011, págs. 574-580
• Idioma: inglés
• Texto completo no disponible (Saber más ...)
• Resumen

  • Thermodynamic quantities such as the average energy, heat capacity, and entropy are calculated using a Monte Carlo method based on the Metropolis algorithm. This method is illustrated with reference to the harmonic oscillator but is particularly useful when the partition function cannot be evaluated; an example using a one-dimensional spin system is examined. The calculations are performed entirely using a computer algebra package, and the calculations are straightforward enough for undergraduates to investigate for themselves in the laboratory.