All Stories

  1. Spin migration in density functional theory: Energy, potential, and density perspectives

    Article • The Journal of Chemical Physics, March 2025, American Institute of Physics

    Eli Kraisler

  2. How the Piecewise-Linearity Requirement for the Density Affects Quantities in the Kohn–Sham System

    Article • Journal of Chemical Theory and Computation, December 2024, American Chemical Society (ACS)

    Eli Kraisler

  3. Ensemble Ground State of a Many-Electron System with Fractional Electron Number and Spin: Piecewise-Linearity and Flat-Plane Condition Generalized

    Article • The Journal of Physical Chemistry Letters, February 2024, American Chemical Society (ACS)

    Eli Kraisler

  4. Physics-enhanced neural networks for equation-of-state calculations

    Article • Machine Learning Science and Technology, December 2023, Institute of Physics Publishing

    Eli Kraisler

  5. Ionization potentials and fundamental gaps in atomic systems from the Ensemble-DFT approach

    Article • The Journal of Chemical Physics, April 2023, American Institute of Physics

    Eli Kraisler

  6. Improved calculations of mean ionization states with an average-atom model

    Article • Physical Review Research, January 2023, American Physical Society (APS)

    Eli Kraisler

  7. Geometric potential of the exact electron factorization: Meaning, significance, and application

    Article • Physical Review Research, January 2023, American Physical Society (APS)

    Eli Kraisler

  8. First-principles derivation and properties of density-functional average-atom models

    Article • Physical Review Research, April 2022, American Physical Society (APS)

    Eli Kraisler

  9. Charge-Transfer Steps in Density Functional Theory from the Perspective of the Exact Electron Factorization

    Article • The Journal of Physical Chemistry Letters, March 2021, American Chemical Society (ACS)

    Eli Kraisler

  10. From Kohn–Sham to Many-Electron Energies via Step Structures in the Exchange-Correlation Potential

    Article • Journal of Chemical Theory and Computation, February 2021, American Chemical Society (ACS)

    Eli Kraisler

  11. Discontinuous behavior of the Pauli potential in density functional theory as a function of the electron number

    Article • Physical Review Research, February 2020, American Physical Society (APS)

    Eli Kraisler

  12. How electrons in materials interact with each other

    Article • Israel Journal of Chemistry, January 2020, Wiley

    Eli Kraisler

  13. Asymptotic Behavior of the Exchange-Correlation Energy Density and the Kohn-Sham Potential in Density Functional Theory: Exact Results and Strategy for Approximations

    Article • October 2019, American Chemical Society (ACS)

    Eli Kraisler

  14. Discontinuous Behavior of the Pauli Potential in Density Functional Theory as a Function of the Electron Number

    Article • September 2019, American Chemical Society (ACS)

    Eli Kraisler

  15. Asymptotic behavior of the Hartree-exchange and correlation potentials in ensemble density functional theory

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Eli Kraisler

  16. How Interatomic Steps in the Exact Kohn–Sham Potential Relate to Derivative Discontinuities of the Energy

    Article • The Journal of Physical Chemistry Letters, December 2017, American Chemical Society (ACS)

    Eli Kraisler

  17. Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue

    Article • The Journal of Chemical Physics, September 2015, American Institute of Physics

    Eli Kraisler

  18. Elimination of the asymptotic fractional dissociation problem in Kohn-Sham density-functional theory using the ensemble-generalization approach

    Article • Physical Review A, March 2015, American Physical Society (APS)

    Eli Kraisler

  19. Fundamental gaps with approximate density functionals: The derivative discontinuity revealed from ensemble considerations

    Article • The Journal of Chemical Physics, April 2014, American Institute of Physics

    Eli Kraisler

  20. A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues

    Article • The Journal of Chemical Physics, February 2014, American Institute of Physics

    Eli Kraisler

  21. One-electron self-interaction and the asymptotics of the Kohn–Sham potential: an impaired relation

    Article • Physical Chemistry Chemical Physics, February 2014, Royal Society of Chemistry

    Stephan Kummel, Eli Kraisler

  22. Higher ionization energies of atoms in density-functional theory

    Article • Physical Review A, October 2013, American Physical Society (APS)

    Eli Kraisler

  23. Piecewise Linearity of Approximate Density Functionals Revisited: Implications for Frontier Orbital Energies

    Article • Physical Review Letters, March 2013, American Physical Society (APS)

    Eli Kraisler

  24. Rethinking Transition Voltage Spectroscopy within a Generic Taylor Expansion View

    Article • ACS Nano, December 2012, American Chemical Society (ACS)

    Eli Kraisler

  25. Ensemblev-representableab initiodensity-functional calculation of energy and spin in atoms: A test of exchange-correlation...

    Article • Physical Review A, October 2010, American Physical Society (APS)

    Eli Kraisler

  26. Fractional occupation in Kohn-Sham density-functional theory and the treatment of non-pure-statev-representable densities

    Article • Physical Review A, September 2009, American Physical Society (APS)

    Eli Kraisler