19 citations · 19 across the 1 of their papers we have counts for
2 papers
physics.chem-ph2026
PyCDFT: A Python-scriptable library for analytical evaluation of orbital conceptual density (matrix) functional theory
Bin Wang, Paul Geerlings, Paul W. Ayers +1
Conceptual density functional theory (CDFT) defines chemical reactivity descriptors as derivatives of the electronic energy with respect to the number of electrons and the external…
physics.chem-ph2009★ 19 cited
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…