An explicit approach to conceptual density functional theory descriptors of arbitrary order
Author
dc.contributor.author
Heidar Zadeh, Farnaz
Author
dc.contributor.author
Richer, Michael
Author
dc.contributor.author
Fias, Stijn
Author
dc.contributor.author
Miranda Quintana, Ramón
Author
dc.contributor.author
Chan, Matthew
Author
dc.contributor.author
Franco Pérez, Marco
Author
dc.contributor.author
González Espinoza, Cristina
Author
dc.contributor.author
Kim, Taewon
Author
dc.contributor.author
Lanssens, Caitlin
Author
dc.contributor.author
Patel, Anand
Author
dc.contributor.author
Yang, Xiaotian
Author
dc.contributor.author
Vöhringer Martinez, Esteban
Author
dc.contributor.author
Cárdenas Valencia, Carlos
Author
dc.contributor.author
Verstraelen, Toon
Author
dc.contributor.author
Ayers, Paul W.
Admission date
dc.date.accessioned
2017-03-22T19:38:22Z
Available date
dc.date.available
2017-03-22T19:38:22Z
Publication date
dc.date.issued
2016
Cita de ítem
dc.identifier.citation
Chemical Physics Letters 660 (2016) 307–312
es_ES
Identifier
dc.identifier.other
10.1016/j.cplett.2016.07.039
Identifier
dc.identifier.uri
https://repositorio.uchile.cl/handle/2250/143228
Abstract
dc.description.abstract
We present explicit formulas for arbitrary-order derivatives of the energy, grand potential, electron density, and higher-order response functions with respect to the number of electrons, and the chemical potential for any smooth and differentiable model of the energy versus the number of electrons. The resulting expressions for global reactivity descriptors (hyperhardnesses and hypersoftnesses), local reactivity descriptors (hyperFukui functions and local hypersoftnesses), and nonlocal response functions are easy to evaluate computationally. Specifically, the explicit formulas for global/local/nonlocal hypersoftnesses of arbitrary order are derived using Bell polynomials. Explicit expressions for global and local hypersoftness indicators up to fifth order are presented. (C) 2016 Elsevier B.V. All rights reserved
es_ES
Patrocinador
dc.description.sponsorship
Vanier-CGS fellowship
Ghent University
CONACYT
FONDECYT 1140313