Fractional electron loss in approximate DFT and Hartree-Fock theory
(2015)
Journal Article
Peach, M., Teale, A., Helgaker, T., & Tozer, D. (2015). Fractional electron loss in approximate DFT and Hartree-Fock theory. Journal of Chemical Theory and Computation, 11(11), 5262-5268. https://doi.org/10.1021/acs.jctc.5b00804
Plots of electronic energy vs electron number, determined using approximate density functional theory (DFT) and Hartree–Fock theory, are typically piecewise convex and piecewise concave, respectively. The curves also commonly exhibit a minimum and ma... Read More about Fractional electron loss in approximate DFT and Hartree-Fock theory.