Publications.

2025

	Nathan E. Rahat and Eli Kraisler, Plateaus in the Potentials of Density-Functional Theory: Analytical Derivation and Useful Approximations, J. Chem. Theory Comput. 21, 3476 (2025) Publisher's version arXiv version Synopsis We derive an analytical expression for the plateau in the Kohn-Sham potential of DFT, which forms around the center of the system, upon electron addition. The resulting formula is the first analytical expression of its kind. The derivation is performed using the orbital-free DFT framework, analyzing both the Kohn-Sham-Pauli and the Pauli potentials.

	Alon Hayman, Nevo Levy, Yuli Goshen, Malachi Fraenkel, Eli Kraisler^@ and Tamar Stein^@, Spin migration in density functional theory: Energy, potential, and density perspectives, J. Chem. Phys. 162, 114301 (2025) (Editor's Pick) Publisher's version arXiv version We study the behavior of the energy, the frontier orbitals, the Kohn-Sham potentials and the electron density, with respect to fractional spin, in different atomic systems. We analyze seven standard functionals and find two main scenarios of energy deviation from the expected behavior. We clearly recognize a jump in the frontier orbital energies upon spin variation and the related plateau in the KS potential, due to the spin-migration derivative discontinuity.

2023