Calculation of vibrational properties of selenium

Using molecular dynamics with a classical interaction potential we present methods for calculating both vibrational properties and thermodynamic quantities for solids and estimating their temperature dependence. The density of states is given by the Fourier transformation of the displacement autocorrelation function. Applying the harmonic approximation we calculate the specific heat . Elastic constants are determined from the response of the structures to external pressures and volume changes. As an example, crystalline and amorphous modifications of selenium are considered.