Electron Densities: From Algorithms and Functionals to Molecular Modelling and Chemical Insights

Submission Deadline: July 31, 2026Contribute to this Special Topic
Decorative ImageThis Special Topic honors the memory of Axel Becke, recognizing his seminal contributions to density functional theory. Almost all of Axel’s scientific output (90+ papers, including 14 articles with more than 1000 citations) was published in JCP. This volume surveys the landscape of density functional theory, focusing on areas where Axel made key contributions (numerical algorithms, mathematical models, density functional approximations, chemical interpretation, and systematic testing/refinement) and the applications in chemistry, biology, and materials science these discoveries enable.

Topics covered include, but are not limited to:

  • Density Functional Theory (DFT)
  • Exchange–Correlation Functionals
  • Density Functional Approximations
  • Computational Chemistry
  • Electronic Structure Theory

Guest Editors

Paul Ayers, McMaster University, Hamilton, Ontario, Canada

Erin Johnson, Herzberg–Becke Chair in Theoretical Chemistry, Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, Canada

Submission Deadline: July 31, 2026Contribute to this Special Topic