Examinando por Autor "Morell, Christophe"

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    Conceptual density functional theory: status, prospects, issues
    (Springer, 2020-02) Geerlings, Paul; Chamorro, Eduardo; Kumar Chattara, Pratim; De Proft, Frank; L. Gázquez, José; Liu, Shubin; Morell, Christophe; Toro‑Labbé, Alejandro; Vela, Alberto; Ayers, Paul
    This paper results from a round table discussion at the CCTC2018 Conference in Changsha City, Hunan, China, in December 2018. It presents a report on the status, prospects, and issues of conceptual density functional theory (CDFT). After a short exposition on the history of CDFT, its fundamentals, philosophy, and successes are highlighted. Then ten issues for reflection on the future of conceptual DFT are formulated and discussed, ending with one or more summarizing statements on the present status of various concepts/principles/practices and proposed directions for future research. The issues include the further analysis of the energy functional, E[N,v], extended to include effects of temperature, solvent, and mechanical forces, basic requirements for physically acceptable response functions as reactivity descriptors, the use of the grand canonical ensemble, the relevance of CDFT for chemical kinetics and thermodynamics, the domain of validity of CDFT-based principles, the combination of CDFT with reaction path calculations, information-theoretic descriptors, and the treatment of excited states and time dependence. The final issue advocates the transition of CDFT from an interpretative to a predictive mode; we believe this is of utmost importance for promoting CDFT as a viable alternative to wave function-based methods for the practicing chemist, a separate issue treated in the final section. © 2020, Springer-Verlag GmbH Germany, part of Springer Nature.
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    Ítem
    Conceptual density functional theory: status, prospects, issues
    (Springer, 2020-02-01) Geerlings, Paul; Chamorro, Eduardo; Chattaraj, Pratim Kumar; De Proft, Frank; Gázquez, José L.; Liu, Shubin; Morell, Christophe; Toro-Labbé, Alejandro; Vela, Alberto; Ayers, Paul
    This paper results from a round table discussion at the CCTC2018 Conference in Changsha City, Hunan, China, in December 2018. It presents a report on the status, prospects, and issues of conceptual density functional theory (CDFT). After a short exposition on the history of CDFT, its fundamentals, philosophy, and successes are highlighted. Then ten issues for reflection on the future of conceptual DFT are formulated and discussed, ending with one or more summarizing statements on the present status of various concepts/principles/practices and proposed directions for future research. The issues include the further analysis of the energy functional, E[N,v], extended to include effects of temperature, solvent, and mechanical forces, basic requirements for physically acceptable response functions as reactivity descriptors, the use of the grand canonical ensemble, the relevance of CDFT for chemical kinetics and thermodynamics, the domain of validity of CDFT-based principles, the combination of CDFT with reaction path calculations, information-theoretic descriptors, and the treatment of excited states and time dependence. The final issue advocates the transition of CDFT from an interpretative to a predictive mode; we believe this is of utmost importance for promoting CDFT as a viable alternative to wave function-based methods for the practicing chemist, a separate issue treated in the final section.