Koopmans’-Type Theorem in Kohn–Sham Theory with Optimally Tuned Long-Range-Corrected (LC) Functionals
Kimihiko Hirao, Han-Seok Bae, Jong‐Won Song, Bun Chan
Abstract
theory. However, our Koopmans' method is less accurate for the inner valence and core levels. Overall, our results support the notion that orbitals in KS-DFT, when obtained with the LC functional, provide an accurate one-electron energy spectrum. This method represents a one-electron orbital theory that is attractive in its simple formulation and effective in its practical application.
Topics & Concepts
Kohn–Sham equationsRange (aeronautics)Type (biology)Density functional theoryMathematicsApplied mathematicsPhysicsMathematical physicsQuantum mechanicsMaterials scienceEcologyComposite materialBiologyAdvanced Chemical Physics StudiesMagnetism in coordination complexesMolecular spectroscopy and chirality