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Evaluating
as given by (4.73) at
yields the density of states within the AR
model:
![\begin{displaymath}
DOS^{(AR)}(\omega)=\frac{\Delta t}{2}\frac{k_BT}{M} \mathrm{VACF}^{(AR)}
\left(\exp[i\omega\Delta t]\right).
\end{displaymath}](img258.gif) |
(4.78) |
Here
is the mass of the tagged atom,
is the Boltzmann constant, and
the temperature. Note that the VACF and
the density of states within the AR model are entirely determined by the coefficients
.
pellegrini eric
2009-10-06