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...
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Veröffentlicht in: | Journal of chemical education 2011-05, Vol.88 (5), p.574-580 |
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Format: | Artikel |
Sprache: | eng |
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Online-Zugang: | Volltext |
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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. |
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ISSN: | 0021-9584 1938-1328 |
DOI: | 10.1021/ed100414p |