Debugging: ``poissonGeSolid.m''

Make a copy of ``poissonGe.m'' called ``poissonGeSolid.m'' in which the expansion coefficients of the Gaussian (obtained by applying cJ() to the sample values) are, value by value, multiplied by Sf before being used in any future expressions. This makes copies of the Gaussian representing the nuclear charge at all of the atomic locations listed in X. Keeping the initialization S=[48; 48; 48], run ``poissonGeSolid.m''. This, then, gives the nuclear-nuclear interaction energy for the germanium crystal. I find a value of about $V_{nuc-nuc}=-31.904$ hartree. Finally, make note of the value you get for S=[64; 64; 64], which should be accurate to about $10^{-6}$ hartree.



Tomas Arias 2005-05-04