For a given density and hence Kohn-Sham potential , we can:

- Write the energy as a functional of the DM:
- Minimize the energy w.r.t.
:
- Optimize and
- Subject to the normalization and idempotency constraints

- Converge the energy w.r.t. the DM cutoff i.e.
- the sparsity of
- the localization of

Peter D. Haynes 2001-11-09