Browsing Kjemisk institutt by Author "Csirik, Mihaly Andras"

Now showing items 1-7 of 7

  • Coupled-Cluster theory revisited Part I: Discretization 
    Csirik, Mihaly Andras; Laestadius, Andre (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    In a series of two articles, we propose a comprehensive mathematical framework for Coupled-Cluster-type methods. These methods aim at accurately solving the many-body Schrödinger equation. In this first part, we rigorously ...
  • Coupled-Cluster theory revisited Part II: Analysis of the single-reference Coupled-Cluster equations 
    Csirik, Mihaly Andras; Laestadius, Andre (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    In a series of two articles, we propose a comprehensive mathematical framework for Coupled-Cluster-type methods. In this second part, we analyze the nonlinear equations of the single-reference Coupled-Cluster method using ...
  • 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 ...
  • The S-diagnostic - an a posteriori error assessment for single-reference coupled-cluster methods 
    Faulstich, Fabian M.; Kristiansen, Håkon Emil; Csirik, Mihaly Andras; Kvaal, Simen; Pedersen, Thomas Bondo; Laestadius, Andre (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2023)
    We propose a novel a posteriori error assessment for the single-reference coupled-cluster (SRCC) method called the S-diagnostic. We provide a derivation of the S-diagnostic that is rooted in the mathematical analysis of ...
  • 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 ...