Hardness and Softness in Density Functional Theory

  • Gázquez J
  • 9

    Readers

    Mendeley users who have this article in their library.
  • N/A

    Citations

    Citations of this article.

Abstract

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.

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document

There are no full text links

Authors

  • José L Gázquez

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free