Conceptual density functional theory: status, prospects, issues

Paul Geerlings, Eduardo Chamorro, Pratim Kumar Chattaraj, Frank De Proft, José L. Gázquez, Shubin Liu, Christophe Morell, Alejandro Toro-Labbé, Alberto Vela, Paul Ayers

Research output: Contribution to journalArticle

7 Citations (Scopus)

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.

Original languageEnglish
Article number36
JournalTheoretical Chemistry Accounts
Volume139
Issue number2
DOIs
Publication statusPublished - 1 Feb 2020

Keywords

  • CDFT history
  • CDFT issues
  • CDFT philosophy
  • Conceptual DFT (CDFT)
  • Density Functional Theory (DFT)

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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    Geerlings, P., Chamorro, E., Chattaraj, P. K., De Proft, F., Gázquez, J. L., Liu, S., Morell, C., Toro-Labbé, A., Vela, A., & Ayers, P. (2020). Conceptual density functional theory: status, prospects, issues. Theoretical Chemistry Accounts, 139(2), [36]. https://doi.org/10.1007/s00214-020-2546-7