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Journal Article

The Structure of the Density-Potential Mapping. Part II: Including Magnetic Fields


Ruggenthaler,  M.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Penz, M., Tellgren, E. I., Csirik, M. A., Ruggenthaler, M., & Laestadius, A. (2023). The Structure of the Density-Potential Mapping. Part II: Including Magnetic Fields. ACS Physical Chemistry Au, 3(6), 492-511. doi:10.1021/acsphyschemau.3c00006.

Cite as: https://hdl.handle.net/21.11116/0000-000C-E11A-9
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 Part II of a series of two articles, we aim at clarifying the status of this theorem within different extensions of DFT including magnetic fields. We will in particular discuss current-density-functional theory (CDFT) and review the different formulations known in the literature, including the conventional paramagnetic CDFT and some nonstandard alternatives. For the former, it is known that the Hohenberg–Kohn theorem is no longer valid due to counterexamples. Nonetheless, paramagnetic CDFT has the mathematical framework closest to standard DFT and, just like in standard DFT, nondifferentiability of the density functional can be mitigated through Moreau–Yosida regularization. Interesting insights can be drawn from both Maxwell–Schrödinger DFT and quantum-electrodynamic DFT, which are also discussed here.