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physics.chem-ph2022
Comparing correlation components and approximations in Hartree-Fock and Kohn-Sham theories via an analytical test case study
Sara Giarrusso, Aurora Pribram-Jones
The asymmetric Hubbard dimer is a model that allows for explicit expressions of the Hartree-Fock (HF) and Kohn-Sham (KS) states as analytical functions of the external potential, $…
physics.chem-ph2022★ 1 cited
Secondary kinetic peak in the Kohn-Sham potential and its connection to the response step
Sara Giarrusso, Roeland Neugarten, Evert Jan Baerends +1
We consider a prototypical 1D model Hamiltonian for a stretched heteronuclear molecule and construct individual components of the corresponding KS potential, namely: the kinetic, t…