49 citations · 215 across the 17 of their papers we have counts for
7 papers · 1 filter
Does the derivative of the energy density functional provide a proper quantitative formulation of electronegativity?
Tamas Gal
It is pointed out that the derivative of the energy density functional does not provide a valid local electronegativity measure, in spite of its appealing property of becoming cons…
Asymptotic behavior of the electron density and the Kohn-Sham potential in case of a Kohn-Sham HOMO nodal plane
P. Gori-Giorgi, T. Gál, E. J. Baerends
It is known that the asymptotic decay of the electron density $n(\br)$ outside a molecule is informative about its first ionization potential , $n(|\br|\to\infty) \sim \text{e…
Local energy: a basis for local electronegativity and local hardness
Tamas Gal
The traditional approach to establishing a local measure of chemical hardness, by defining a local hardness concept through the derivative of the chemical potential with respect to…
Why the traditional concept of local hardness does not work
Tamas Gal
Finding a proper local measure of chemical hardness has been a long-standing aim of density functional theory. The traditional approach to defining a local hardness index, by the d…
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…
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…