The Structure of Density-Potential Mapping. Part I: Standard Density-Functional Theory
Markus Penz, Erik I. Tellgren, Mihály A. Csirik, Michael Ruggenthaler, Andre Laestadius
Abstract
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 I of this review aims at clarifying the status of the Hohenberg-Kohn theorem within DFT and Part II at different extensions of the theory that include magnetic fields. We collect evidence that the Hohenberg-Kohn theorem does not so much form the basis of DFT, but is rather the consequence of a more comprehensive mathematical framework. Such results are especially useful when it comes to the construction of generalized DFTs.
Topics & Concepts
Density functional theoryBasis (linear algebra)Functional theoryTheoretical physicsPhysicsMathematicsQuantum mechanicsStatistical physicsPure mathematicsGeometryAdvanced Chemical Physics StudiesMolecular Junctions and NanostructuresMachine Learning in Materials Science