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Nuclear cusp conditions for components of the molecular energy density relevant for density-functional theory
https://doi.org/10.1142/9789814271783_0083Cited by:0 (Source: Crossref)
Abstract:
Nuclear cusp conditions are obtained for the full electron-electron interaction energy density as well as for the exchange and correlation energy densities of density-functional theory. Their form is the same as the form of the well known Kato cusp condition for the electron-number density. All these cusp conditions are valid for both the ground and excited states of a molecule or solid.
Keywords:
PACS: 31.15.Ew, 31.10.+z, 71.15.Mb, 71.45.Gm
