The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived using the infinite-separation-limit technique. This generalizes the well-known constancy condition, related to static correlation error, in approximate density functional theory. The magnetic analog of Koopmans' theorem in density functional theory is also derived. Moving to fractional electron count, the tilted-plane condition is derived, lifting certain assumptions in previous works. This generalization of the flat-plane condition characterizes the total energy surface of a finite system for all values of electron count N and magnetization M. This result is used in combination with tabulated spectroscopic data to show the flat-plane structure of the oxygen atom, among others. We find that derivative discontinuities with respect to electron count sometimes occur at noninteger values. A diverse set of tilted-plane structures is shown to occur in d-orbital subspaces, depending on chemical coordination. General occupancy-based total-energy expressions are demonstrated thereby to be necessarily dependent on the symmetry-imposed degeneracies.
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http://dx.doi.org/10.1103/PhysRevLett.133.026404 | DOI Listing |
BMC Oral Health
January 2025
Oral Technology, University Hospital Bonn, 53111, Bonn, Germany.
Background: This study aimed to evaluate the efficacy of polydopamine (PDA) functionalization on orthodontic brackets in inhibiting biofilm formation and promoting surface bioactivity to buffer the acidity of caries-causing bacteria around orthodontic brackets and prevent demineralization. The stability of the coating in artificial saliva (AS) and distilled water was evaluated, along with its effect on pH changes in simulated body fluid (SBF) and distilled water.
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J Reprod Immunol
December 2024
Department of Histology and Embryology, Medical School, University of Cukurova, Adana, Turkiye.
Objective: Successful embryo implantation is contingent upon the intricate interaction between the endometrium and the blastocyst. Recurrent implantation failure (RIF) signifies the clinical challenge of failing pregnancy post-transfer of high-quality embryos, fresh or frozen, in at least three in vitro fertilization (IVF) cycles, often in women under 40 years. Recent studies identify impaired blastocyst maternal tissue communication among recurrent implantation failure causes.
View Article and Find Full Text PDFAlzheimers Dement
December 2024
The University of Texas Health Science Center at San Antonio, San Antonio, TX, USA.
Background: Mitochondria are organelles where energy production takes place via oxidative phosphorylation, thus mitochondrial function influences the organs with large energy consumption, such as the brain. Mitochondria contain their own circular genome (mtDNA), which encodes essential proteins/RNAs involved in oxidative phosphorylation. The maternal inheritance of mtDNA, combined with a higher risk of Alzheimer's disease (AD) observed in females, suggest mtDNA may have a role in AD.
View Article and Find Full Text PDFZhonghua Kou Qiang Yi Xue Za Zhi
January 2025
Department of Implantology, Stomatological Hospital and Dental School, Tongji University & Shanghai Engineering Research Center of Tooth Restoration and Regeneration & Tongji Research Institute of Stomatology, Shanghai200072, China.
Rev Sci Instrum
December 2024
X-ray Astrophysics Laboratory, NASA Goddard Space Flight Center, Greenbelt, Maryland 20771, USA.
This paper presents progress made toward the overarching goal to adapt single-photon-counting microcalorimeters to magnetic fusion energy research and demonstrate the value of such measurements for fusion. Microcalorimeter spectrometers combine the best characteristics of x-ray instrumentation currently available on fusion devices: high spectral resolution similar to an x-ray crystal spectrometer and broad spectral coverage sufficient to measure impurity species from Be to W. As a proof-of-principle experiment, a NASA-built x-ray microcalorimeter spectrometer has been installed on the Madison Symmetric Torus (MST) at the Wisconsin Plasma Physics Laboratory.
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