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HF Results

The Hartree-Fock calculations from figure gif were also repeated to ensure that the new interaction reduces the CFSE present in these calculations. The results are illustrated in Figure gif. The new interaction is clearly also successful in HF calculations, reducing the CFSE by a factor of about 3.

Figure: The energy per atom of diamond-structure silicon as a function of simulation cell size, from HF calculations using the Ewald electron-electron interaction and the new interaction.

Andrew Williamson
Tue Nov 19 17:11:34 GMT 1996