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Structural, electronic and optical characterization of bulk platinum nitrides: a first-principles study
Mohammed S. H. Suleiman, Daniel P. Joubert
We present a detailed quantum mechanical non empirical DFT investigation of the energy-optimized geometries, phase stabilities and electronic properties of bulk Pt3N, PtN and PtN2…
Identities for density functionals linking functionals of different densities
Daniel P. Joubert
In electron density functional theory formal properties of density functionals play an important role in constructing and testing approximate functionals. In this paper it is shown…
Equation satisfied by electron-electron mutual Coulomb repulsion energy density functional
Daniel P. Joubert
The electron-electron mutual Coulomb repulsion energy density functional satisfies an equation that links functionals and functional derivatives at N-electron and (N-1)-electron de…
The relationship between the density functional Hartree-plus-exchange-correlation potential for an integer N-electron and (N-1)-electron system
Daniel P. Joubert
It is shown that the Hartree-plus-exchange-correlation density functional potential for an integer N-electron system differs by a constant form the corresponding potential for an (…