Kohn-Sham computation and the bivariate view of density functional theory

Research output: Contribution to journalArticlepeer-review


Informed by an abstraction of Kohn-Sham (KS) computation called a KS machine, a functional analytic perspective is developed on mathematical aspects of density functional theory. A natural semantics for the machine is bivariate, consisting of a sequence of potentials paired with a ground density. Although the question of when the KS machine can converge to a solution (where the potential component matches a designated target) is not resolved here, a number of related ones are. For instance: can the machine progress toward a solution? Barring presumably exceptional circumstances, yes in an energetic sense, but using a potential-mixing scheme rather than the usual density-mixing variety. Are energetic and function space distance notions of proximity-to-solution commensurate? Yes, to a significant degree. If the potential components of a sequence of ground pairs converges to a target density, do the density components cluster on ground densities thereof? Yes, barring particle number drifting to infinity.

Original languageEnglish (US)
Article number495203
JournalJournal of Physics A: Mathematical and Theoretical
Issue number49
StatePublished - Dec 8 2023

All Science Journal Classification (ASJC) codes

  • Statistical and Nonlinear Physics
  • Statistics and Probability
  • Modeling and Simulation
  • Mathematical Physics
  • General Physics and Astronomy

Cite this