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For a given density and hence Kohn-Sham potential
, we can:
We also need to:
- Write the energy as a functional of the DM:
- Minimize the energy w.r.t.
- 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