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Normalisation constraint

We choose to minimise the total functional whilst constraining the normalisation of the density-matrix to the correct value. This is achieved firstly by projecting all gradients to be perpendicular to the gradient of the electron number, thus maintaining the electron number to first order, and secondly by re-converging the electron number to its correct value before each evaluation of the total functional.


Subsections

Peter D. Haynes
1999-09-21