The fundamental equations to describe the change from one ground-state to another, in the framework of density functional theory, are used to analyze a set of hardness and softness functions that are hierarchized as non-local, local and global quantities. Through these definitions it is shown that under conditions of constant chemical potential, the interaction between two chemical systems evolves towards a state of maximum hardness, and that soft-soft, and hard-hard interactions are energetically favored. It is also shown that to a good approximation, the ground-state energy of a system decreases when its hardness increases. Possible applications of these principles are briefly discussed.
CITATION STYLE
Gázquez, J. L. (2006). Hardness and softness in density functional theory. In Chemical Hardness (pp. 27–43). Springer-Verlag. https://doi.org/10.1007/bfb0036798
Mendeley helps you to discover research relevant for your work.