Publications (6)
A Quantum Similarity Study of Atomic Density Functions: Insights from Information Theory and the Role of Relativistic Effects
A. Borgoo, M. Godefroid, Paul Indelicato +2
A novel quantum similarity measure (QSM) is constructed based on concepts from information theory. In an application of QSM to atoms, the new QSM and its corresponding quantum simi…
Energy surface, chemical potentials, Kohn-Sham energies in spin-polarized density functional theory
T. Gal, P. Geerlings
On the basis of the zero-temperature grand canonical ensemble generalization of the energy E[N,N_s,v,B] for fractional particle N and spin N_s numbers, the energy surface over the…
On the thermodynamical analogy in spin-polarized density functional theory
T. Gal, P. W. Ayers, F. De Proft +1
The thermodynamical analogy of density functional theory, which is an organic part of the spin-independent version of the theory, is reconsidered for its spin-polarized generalizat…
A new approach to local hardness
T. Gal, P. Geerlings, F. De Proft +1
The applicability of the local hardness as defined by the derivative of the chemical potential with respect to the electron density is undermined by an essential ambiguity arising…
Atomic density functions: atomic physics calculations analyzed with methods from quantum chemistry
Alex Borgoo, Michel R. Godefroid, P. Geerlings
This contribution reviews a selection of findings on atomic density functions and discusses ways for reading chemical information from them. First an expression for the density fun…
Derivative of the Lieb definition for the energy functional of density functional theory with respect to the particle number and the spin number
T. Gal, P. Geerlings
The nature of the explicit dependence on the particle number N and on the spin number N_s of the Lieb definition for the energy density functional is examined both in spin-free and…