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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry