Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session G17: Density Functional Theory in Chemical Physics III
11:30 AM–2:30 PM,
Tuesday, March 7, 2023
Room: Room 209
Sponsoring
Unit:
DCP
Chair: Xuecheng Shao, Rutgers University - Newark
Abstract: G17.00007 : Plateaus in the Kohn-Sham potential of density-functional theory: analytical derivation and useful approximations
1:30 PM–1:42 PM
Presenter:
Eli Kraisler
(Hebrew University of Jerusalem)
Authors:
Eli Kraisler
(Hebrew University of Jerusalem)
Nathan E Rahat
(Hebrew University of Jerusalem, Israel)
In my talk I present an exact analytical expression for the spatial plateau function in the Kohn-Sham (KS) potential that forms when the number of electrons in the system is varied. The origins of the various features of the plateau function are discussed. I further show how the exact expression for the plateau function can be efficiently approximated. Analytical findings are then illustrated with numerical results for the exact KS potential obtained from Full Configuration Interaction calculations. Moreover, I show how one can extract plateaus even from approximate KS-DFT results, using even the simplest local spin-density approximation (LSDA).
Analytical description of the plateau functions I plan to present paves the road: (a) to further investigation of steps and plateaus of the KS potential, e.g. in the cases of dissociation and charge transfer; (b) to development of advanced approximations to exchange and correlation that will correctly simulate steps in the potential and significantly extend the ability of DFT to describe important physical processes.
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