Secondary Kinetic Peak in the Kohn-Sham Potential and Its Connection to the Response Step.
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DOI: 10.1021/acs.jctc.2c00332
Abstract: We consider a prototypical 1D model Hamiltonian for a stretched heteronuclear molecule and construct individual components of the corresponding KS potential, namely, the kinetic, the N - 1, and the conditional potentials. These components show… read more here.
Keywords: potential connection; peak kohn; sham potential; kohn sham ... See more keywords