• Exchange energies with forces in density-functional theory 

      Tancogne-Dejean, Nicolas; Penz, Markus; Laestadius, Andre; Csirik, Mihaly Andras; Ruggenthaler, Michael; Rubio, Angel (Peer reviewed; Journal article, 2024)
      We propose exchanging the energy functionals in ground-state density-functional theory with physically equivalent exact force expressions as a new promising route toward approximations to the exchange–correlation potential ...
    • 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 (Peer reviewed; Journal article, 2023)
    • The Structure of the Density-Potential Mapping. Part II: Including Magnetic Fields 

      Penz, Markus; Tellgren, Erik Ingemar; Csirik, Mihaly Andras; Ruggenthaler, Michael; Laestadius, Andre (Peer reviewed; Journal article, 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 ...
    • The Structure of the Density-Potential Mapping. Part II: Including Magnetic Fields 

      Penz, Markus; Tellgren, Erik Ingemar; Csirik, Mihaly Andras; Ruggenthaler, Michael; Laestadius, Andre (Peer reviewed; Journal article, 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 ...