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Partial core correction

The contribution to electron density from core electrons is ignored in the evaluation of exchange-correlation energy in the pseudopotential method, although there is an non-linearity of exchange-correlation energy with respect to electron density. Thus, a partial core correction would be important in order to take account of the non-linearity. A partial core charge for the partial core correction can be constructed by the following keywords:

Note that a precipitous partial core charge would cause numerical instabilities. Thus, a modest core charge is better from a numerical point of view.


next up previous contents
Next: Restart Up: Generation of pseudopotential Previous: Ghost states   Contents
2011-09-28