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Conceptual density functional theory: status, prospects, issues

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Abstract

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.

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Acknowledgements

The authors want to dedicate this contribution to Professor Robert G. Parr, who passed away in 2017. Bob Parr was the founding father of conceptual DFT. His contributions were an inexhaustible source of inspiration to all the present authors. His wisdom, creativity and vision, scientific leadership, and friendship to many of the present authors will last forever in their minds. The authors also want to thank one of them, Shubin Liu, for organizing the exciting CCTC2018 Conference in Changsha in December 2018 and the associated round table discussion which led to this paper.

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Authors and Affiliations

  1. General Chemistry (ALGC), Vrije Universiteit Brussel, Pleinlaan 2, 1050, Brussels, Belgium

    Paul Geerlings & Frank De Proft

  2. Department of Chemistry, Universidad Andres Bello, Santiago, Chile

    Eduardo Chamorro

  3. Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur, 721302, India

    Pratim Kumar Chattaraj

  4. Departemento de Quίmica, Universidad Autónoma Metropolitana Iztapalapa, Av. San Rafael Atlixco 186, 09340, Mexico City, Mexico

    José L. Gázquez

  5. Research Computing Center, University of North Carolina, Chapel Hill, NC, 27599-3420, USA

    Shubin Liu

  6. Université Lyon 1 (UCBL) CNRS 5280 Sciences Analytiques, Université de Lyon, 69622, Villeurbanne Cedex, France

    Christophe Morell

  7. Laboratorio de Quimica Teorica Computacional (QTC), Faculdad de Quίmica y de Farmacia, Pontifica Universidad Catolica de Chile, Casilla 306, Correo22, Santiago, Chile

    Alejandro Toro-Labbé

  8. Departamento de Quimica, Centro de Investigacion y de Estudios Avanzados (CINESTAV), Av. IPN2508, San Pedro Zacateno, 07360, Mexico City, CDMX, Mexico

    Alberto Vela

  9. Department of Chemistry, McMaster University, Hamilton, ON, L8S4M1, Canada

    Paul Ayers

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  1. Paul Geerlings
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Geerlings, P., Chamorro, E., Chattaraj, P.K. et al. Conceptual density functional theory: status, prospects, issues. Theor Chem Acc 139, 36 (2020). https://doi.org/10.1007/s00214-020-2546-7

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