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Local and linear chemical reactivity response...
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