158 citations · 614 across the 19 of their papers we have counts for
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Many-electron systems with fractional electron number and spin: exact properties above and below the equilibrium total spin value
Yuli Goshen, Eli Kraisler
In this work, we analyze the fundamental question of what is the ensemble ground state of a general, finite, many-electron system at zero temperature, with a given, possibly fracti…
Energy of a many-electron system in an ensemble ground-state, versus electron number and spin: piecewise-linearity and flat plane condition generalized
Yuli Goshen, Eli Kraisler
Description of many-electron systems with a fractional electron number and fractional spin is of great importance in physical chemistry, solid sta…
Ionization Potentials and Fundamental Gaps in Atomic Systems from the Ensemble-DFT Approach
Sharon Lavie, Yuli Goshen, Eli Kraisler
Calculations in Kohn-Sham density functional theory crucially rely on high-quality approximations for the exchange-correlation (xc) functional. Standard local and semi-local approx…
First-principles derivation and properties of density-functional average-atom models
Timothy J. Callow, Stephanie B. Hansen, Eli Kraisler +1
Finite-temperature Kohn--Sham density-functional theory (KS-DFT) is a widely-used method in warm dense matter (WDM) simulations and diagnostics. Unfortunately, full KS-DFT-molecula…
From Kohn-Sham to many-electron energies via step structures in the exchange-correlation potential
Eli Kraisler, M. J. P. Hodgson, E. K. U. Gross
Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challeng…
Fundamental gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations
Eli Kraisler, Leeor Kronik
The fundamental gap is a central quantity in the electronic structure of matter. Unfortunately, the fundamental gap is not generally equal to the Kohn-Sham gap of density functiona…