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Analyticity with respect to external potential in DFT and implications for Kohn-Sham computation

ORAL

Abstract


All the basic DFT quantities --- density, intrinsic energy, Hartree-exchange-correlation energy,
and energy in excess of ground --- are analytic in the external Kohn-Sham potential
under a gap condition, within the standard Lieb framework. (The latter fixes the function spaces
and norms of interest). I discuss the proof of this result and its significance for Kohn-Sham
computation. It favors iterative strategies that focus on potential rather than, as in the
most-usual methods, on density.

Presenters

  • Paul Lammert

    Pennsylvania State University

Authors

  • Paul Lammert

    Pennsylvania State University