Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory
10.1063/1.474657
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

New relations among reactivity descriptors are provided within the recently introduced modified isomorphic ensemble of density functional theory. In addition, expressions for the softness and hardness kernel are derived in the canonical, grand canonical, isomorphic, and grand isomorphic ensemble. There results a new definition for the local hardness, η(r)=[∂u(r)/∂N]σ=ησ−g(r), where g(r)=[∂υ(r)/∂N]σ and σ=ρ/N is the shape factor. This identifies the local hardness as a function measuring the response of the system’s external potential to a perturbation in electron number at a constant shape factor. Furthermore, it is shown that one cannot represent both local softness and local hardness unambiguously with one representation.

Bibliography

De Proft, F., Liu, S., & Parr, R. G. (1997). Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory. The Journal of Chemical Physics, 107(8), 3000–3006.

Authors 3
  1. Frank De Proft (first)
  2. Shubin Liu (additional)
  3. Robert G. Parr (additional)
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Dates
Type When
Created 23 years, 1 month ago (July 26, 2002, 8:32 a.m.)
Deposited 1 year, 7 months ago (Feb. 5, 2024, 7:43 p.m.)
Indexed 1 month ago (July 30, 2025, 8:22 p.m.)
Issued 28 years ago (Aug. 22, 1997)
Published 28 years ago (Aug. 22, 1997)
Published Print 28 years ago (Aug. 22, 1997)
Funders 0

None

@article{De_Proft_1997, title={Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory}, volume={107}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.474657}, DOI={10.1063/1.474657}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={De Proft, Frank and Liu, Shubin and Parr, Robert G.}, year={1997}, month=aug, pages={3000–3006} }