Density functional theory with approximate kinetic energy functionals applied to hydrogen bonds

Wesolowski, Tomasz Adam
May 1997
Journal of Chemical Physics;5/22/1997, Vol. 106 Issue 20, p8516
Academic Journal
Focuses on the applicability of approximate kinetic energy functionals to study hydrogen-bonded systems. Formalism of Kohn-Sham equations with constrained electron density (KSCED); Ground-state energy of a molecular complex; Factors determining the agreement between the KSCED and supermolecule Kohn-Sham results.


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