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

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...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Journal of chemical education 2011-05, Vol.88 (5), p.574-580
1. Verfasser: Beddard, Godfrey S
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung: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.
ISSN:0021-9584
1938-1328
DOI:10.1021/ed100414p