49 citations · 215 across the 17 of their papers we have counts for
6 papers · 1 filter
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…
The ground-state energy and external potential as functionals of the electron density and their derivatives
Tamas Gal
It is shown that the ground-state energy as a functional solely of the electron density is determined by the asymptotic value of the derivative of the degree-one homogeneous extens…
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…
Proof of non-extremal nature of excited-state energies in nonrelativistic quantum mechanics with the use of constrained derivatives
Tamas Gal
With the use of a second derivative test based on constrained second derivatives, a proof is given that excited states in nonrelativistic quantum mechanics are saddle points of the…
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…