Abstract
The effectiveness of the determinant method and of energy distribution methods for the calculation of free energies with molecular dynamics sampling in the isothermal-isobaric ensemble has been demonstrated. The accuracy of the methods employed has been characterized. The quasiharmonic and anharmonic free energies of two-dimensional and three-dimensional crystals have been estimated over a wide range of temperatures.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 2937-2942 |
| Number of pages | 6 |
| Journal | The Journal of chemical physics |
| Volume | 85 |
| Issue number | 5 |
| DOIs | |
| State | Published - 1986 |
| Externally published | Yes |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry
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