Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session R19: Density Functional Theory and Beyond III
8:00 AM–11:00 AM,
Thursday, March 18, 2021
Sponsoring
Units:
DCOMP DCP DCMP DPOLY
Chair: Koblar Jackson, Central Michigan Univ
Abstract: R19.00001 : Analyticity with respect to external potential in DFT and implications for Kohn-Sham computation
8:00 AM–8:12 AM
Live
Presenter:
Paul Lammert
(Pennsylvania State University)
Author:
Paul Lammert
(Pennsylvania State University)
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.
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