Journal article
Local and linear chemical reactivity response functions at finite temperature in density functional theory
Abstract
We explore the local and nonlocal response functions of the grand canonical potential density functional at nonzero temperature. In analogy to the zero-temperature treatment, local (e.g., the average electron density and the local softness) and nonlocal (e.g., the softness kernel) intrinsic response functions are defined as partial derivatives of the grand canonical potential with respect to its thermodynamic variables (i.e., the chemical …
Authors
Franco-Pérez M; Ayers PW; Gázquez JL; Vela A
Journal
The Journal of Chemical Physics, Vol. 143, No. 24,
Publisher
AIP Publishing
Publication Date
December 28, 2015
DOI
10.1063/1.4938422
ISSN
0021-9606