Browsing Kjemisk institutt by Author "Penz, Markus"

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  • Density-potential inversion from Moreau-Yosida regularization 
    Penz, Markus; Csirik, Mihaly Andras; Laestadius, Andre (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    For a quantum-mechanical many-electron system, given a density, the Zhao–Morrison–Parr method allows to compute the effective potential that yields precisely that density. In this work, we demonstrate how this and similar ...
  • Exchange-only virial relation from the adiabatic connection 
    Laestadius, Andre; Csirik, Mihaly Andras; Penz, Markus; Tancogne-Dejean, Nicolas; Ruggenthaler, Michael; Rubio, Angel; Helgaker, Trygve (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2024)
    The exchange-only virial relation due to Levy and Perdew is revisited. Invoking the adiabatic connection, we introduce the exchange energy in terms of the right-derivative of the universal density functional w.r.t. the ...
  • Generalized Kohn-Sham iteration on Banach spaces 
    Laestadius, Andre; Penz, Markus; Tellgren, Erik; Ruggenthaler, Michael; Kvaal, Simen; Helgaker, Trygve (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
    A detailed account of the Kohn–Sham (KS) algorithm from quantum chemistry, formulated rigorously in the very general setting of convex analysis on Banach spaces, is given here. Starting from a Levy–Lieb-type functional, ...
  • Guaranteed Convergence of a Regularized Kohn-Sham Iteration in Finite Dimensions 
    Penz, Markus; Laestadius, Andre; Tellgren, Erik; Ruggenthaler, Michael (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2019)
    The exact Kohn-Sham iteration of generalized density-functional theory in finite dimensions with a Moreau-Yosida regularized universal Lieb functional and an adaptive damping step is shown to converge to the correct ...
  • Revisiting density-functional theory of the total current density 
    Laestadius, Andre; Penz, Markus; Tellgren, Erik Ingemar (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2021)
    Abstract Density-functional theory (DFT) requires an extra variable besides the electron density in order to properly incorporate magnetic-field effects. In a time-dependent setting, the gauge-invariant, total ...
  • The structure of the density-potential mapping Part I: Standard density-functional theory 
    Penz, Markus; Tellgren, Erik Ingemar; Csirik, Mihaly Andras; Ruggenthaler, Michael; Laestadius, Andre (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    The Hohenberg–Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. Part ...
  • The Structure of the Density-Potential Mapping. Part II: Including Magnetic Fields 
    Penz, Markus; Tellgren, Erik Ingemar; Csirik, Mihaly Andras; Ruggenthaler, Michael; Laestadius, Andre (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    The Hohenberg–Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just one-body particle density. In this ...
  • Unique continuation for the magnetic Schrodinger equation 
    Laestadius, Andre; Benedicks, Michael; Penz, Markus (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2020)
    The unique‐continuation property from sets of positive measure is here proven for the many‐body magnetic Schrödinger equation. This property guarantees that if a solution of the Schrödinger equation vanishes on a set of ...