Hello, you have come here looking for the meaning of the word
Koopmans' theorem. In DICTIOUS you will not only get to know all the dictionary meanings for the word
Koopmans' theorem, but we will also tell you about its etymology, its characteristics and you will know how to say
Koopmans' theorem in singular and plural. Everything you need to know about the word
Koopmans' theorem you have here. The definition of the word
Koopmans' theorem will help you to be more precise and correct when speaking or writing your texts. Knowing the definition of
Koopmans' theorem, as well as those of other words, enriches your vocabulary and provides you with more and better linguistic resources.
English
Etymology
Named after Dutch-American mathematician Tjalling Koopmans (1910–1985), who published this result in 1934.
Proper noun
Koopmans' theorem
- (chemistry) 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).
2016 April 26, Jie Ma, Lin-Wang Wang, “Using Wannier functions to improve solid band gap predictions in density functional theory”, in Scientific Reports, volume 6, →DOI, article 24924, page 1: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.