Koopmans' theorem

专有名词
中文释义

英文释义

专有名词
  1. A theory stating that, in closed-shell Hartree-Fock theory, the first ionization energy of a molecular system is equal to the negative of the orbital energy of the highest occupied molecular orbital (HOMO).
    — There exists another approach to correct the DFT and its related Kohn-Sham Hamiltonian: the Koopmans’ theorem¹¹⁻²². The original Koopmans’ theorem only states that in Hartree-Fock, the first ionization energy is equal to the highest occupied orbital energy if the wave function relaxations are ignored. In the literature¹¹⁻²¹, the terminology “Koopmans’ theorem” was used to indicate the straight-line condition (SLC) of the total energy E(n) as a function of the continuous number of electrons n between two integer points²³.

词源

Named after Dutch-American mathematician Tjalling Koopmans (1910–1985), who published this result in 1934.
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