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Units

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

for simplicity when the time step is specified e.g. $\tau^{-1}=10^6\,\rm K$ .

Burkhard Militzer 2003-01-15