Publications [#234922] of Weitao Yang

Journal Articles
  1. Johnson, ER; Yang, W; Davidson, ER, Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness, Journal of Chemical Physics, vol. 133 no. 16 (2010) [repository], [doi] .

    Abstract:
    It is known that the exact density functional must give ground-state energies that are piecewise linear as a function of electron number. In this work we prove that this is also true for the lowest-energy excited states of different spin or spatial symmetry. This has three important consequences for chemical applications: the ground state of a molecule must correspond to the state with the maximum highest-occupied-molecular-orbital energy, minimum lowest-unoccupied-molecular-orbital energy, and maximum chemical hardness. The beryllium, carbon, and vanadium atoms, as well as the CH2 and C 3 H3 molecules are considered as illustrative examples. Our result also directly and rigorously connects the ionization potential and electron affinity to the stability of spin states. © 2010 American Institute of Physics.