APS Logo

Time-Independent Approaches to Density Matrix Functional Theory

ORAL · Invited

Abstract

I will overview recent work on time-independent approaches to single excited states in density (matrix) functional theory.In density (matrix) functional theory, there is no Hohenberg-Kohn (Gilbert) theorem for excited states, so alternative methods are necessary. These methods can either add descriptors (e.g., bifunctionals) or sacrifice universality (e.g., Coulomb-only functionals). While the approaches for density-functional theory are basically understood at this point, analogous methods for reduced density matrix approaches are mostly unknown. Building on the analogy to DFT methods for computing the energy of a single excited state, corresponding methods for one-electron density matrix functionals (i.e., natural orbital functionals) can be inferred.

Publication: Paul W. Ayers and Mel Levy "Time-Independent Density-Functional Theories for Pure Excited States: Extension and Unification" Phys. Rev. A 80, 012508 (2009).<br>Paul W. Ayers, Mel Levy, and Agnes Nagy, "Time-Independent Density-Functional Theory for Excited States of Coulomb Systems"; Physical Review A 85, 042518 (2012).<br>Weitao Yang and Paul W. Ayers, "Foundation for the Delta SCF Approach in Density Functional Theory" arXiv:2403.04604

Presenters

  • Jannis T Erhard

    McMaster University

Authors

  • Paul Ayers

    McMaster University

  • Jannis T Erhard

    McMaster University