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

IF 3.7 Q2 CHEMISTRY, PHYSICAL
Markus Penz, Erik I. Tellgren, Mihály A. Csirik, Michael Ruggenthaler and Andre Laestadius*, 
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引用次数: 2

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 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 For the former, it is known that the Hohenberg–Kohn theorem is no longer valid due to counterexamples.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.

Abstract Image

密度-势映射的结构。第二部分:包括磁场
密度泛函理论(DFT)的Hohenberg-Kohn定理被广泛认为是通过单体粒子密度来完全表征基态电子系统的概念基础。在这两篇文章的第二部分中,我们旨在阐明这个定理在DFT的不同扩展(包括磁场)中的地位。我们将特别讨论电流密度泛函理论(CDFT),并回顾文献中已知的不同公式,包括传统的顺磁CDFT和一些非标准的替代方案。对于前者,已知Hohenberg-Kohn定理由于反例而不再有效。尽管如此,顺磁性CDFT具有最接近标准DFT的数学框架,并且,就像在标准DFT中一样,密度泛函的不可微性可以通过Moreau Yosida正则化来减轻。从Maxwell Schr“odinger DFT和量子电动力学DFT中都可以得出有趣的见解,本文也对其进行了讨论。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
CiteScore
3.70
自引率
0.00%
发文量
0
期刊介绍: ACS Physical Chemistry Au is an open access journal which publishes original fundamental and applied research on all aspects of physical chemistry. The journal publishes new and original experimental computational and theoretical research of interest to physical chemists biophysical chemists chemical physicists physicists material scientists and engineers. An essential criterion for acceptance is that the manuscript provides new physical insight or develops new tools and methods of general interest. Some major topical areas include:Molecules Clusters and Aerosols; Biophysics Biomaterials Liquids and Soft Matter; Energy Materials and Catalysis
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