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Coulomb Interactions in Supercell Calculations


As already mentioned, one of the most costly problems involved in performing a QMC calculation on a solid is the evaluation of the electrostatic interactions between the charged particles in the system. In this section we introduce the Ewald interaction, which has become the standard technique for evaluating Coulomb interactions in supercell QMC calculations. In chapter gif a new interaction is proposed, which is designed to improve upon the results obtained with the Ewald interaction.

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