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Throughout this work, atomic units of energy and length,

$\displaystyle 1\,{\rm Ha}$ $\textstyle =$ $\displaystyle 4.359748\cdot10^{-18}\,\rm J$  
$\displaystyle 1\,a_0$ $\textstyle =$ $\displaystyle 0.529177\cdot 10^{-10}\rm m\quad,$  

will be used except where explicitly indicated otherwise. Temperatures are given in Kelvin and it is useful to know, $1\,{\rm eV}/k_B =
11604.4\rm\,K$ and $1\,{\rm Ha}/k_B = 315\,773\,\rm K$. It should also be noted that we dropped a factor $k_B$ for simplicity when the time step is specified e.g. $\tau^{-1}=10^6\,\rm K$.

Burkhard Militzer 2003-01-15