Separate scaling of the same-spin and opposite spin contributions to the second-order Møller-Plesset energy can yield statistically improved performance for a variety of chemical problems. If only the opposite spin contribution is scaled, it is also possible to reduce the computational complexity from fifth order to fourth order in system size, with very little degradation of the results. However neither of these scaled MP2 energies recovers the full MP2 result for the dispersion energy of nonoverlapping systems. This deficiency is addressed in this work by using a distance-dependent scaling of the opposite spin correlation energy. The resulting method is compared against the previously proposed scaled MP2 methods on a range of problems involving both short and long-range interactions.
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http://dx.doi.org/10.1021/jp0514426 | DOI Listing |
J Magn Reson Imaging
January 2025
Department of Radiology, The Third Affiliated Hospital of Soochow University, Changzhou, Jiangsu, China.
Background: As ferroptosis is a key factor in renal fibrosis (RF), iron deposition monitoring may help evaluating RF. The capability of quantitative susceptibility mapping (QSM) for detecting iron deposition in RF remains uncertain.
Purpose: To investigate the potential of QSM to detect iron deposition in RF.
J Opt Soc Am A Opt Image Sci Vis
August 2024
We study properties of a light field at the tight focus of the superposition of two different-order cylindrical vector beams (CVBs). In the source plane, this superposition has a polarization singularity index amounting to the half-sum of the numbers of two constituent CVBs, while having neither spin angular momentum (SAM) nor transverse energy flow. We show that if the constituent CVBs have different-parity numbers, in the focal plane there occur areas that have opposite-sign longitudinal SAM projections, alongside areas of opposite-handed energy flows rotating on closed paths (clockwise and anticlockwise).
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
College of Sciences, Northeastern University, Shenyang, 110819, China.
In this work, using first-principles calculations, we predict a promising class of two-dimensional ferromagnetic semiconductors, namely Janus PrXY (X ≠ Y = Cl, Br, I) monolayers. Through first-principles calculations, we found that PrXY monolayers have excellent dynamic and thermal stability, and their band structures, influenced by magnetic exchange and spin-orbital coupling, exhibit significant valley polarization. Between and - valleys, the Berry curvature values are opposite to each other, resulting in the anomalous valley Hall effect.
View Article and Find Full Text PDFSci Rep
January 2025
Shandong Key Laboratory of Medical Physics and Image Processing & Shandong Provincial Engineering and Technical Center of Light Manipulations, School of Physics and Electronics, Shandong Normal University, Jinan, 250358, China.
Borophene, as a new material with various configurations, has attracted significant research attention in recent years. In this study, the electronic properties of a series of χ-type borophene nanoribbons (BNRs) are investigated using a first-principles approach. The results show that the width and edge pattern of the nanoribbons can effectively tune their electronic properties.
View Article and Find Full Text PDFWe introduce a novel, to the best of our knowledge, method to achieve a highly efficient nonreciprocal magnon laser within a spinning cavity optomagnonic system, which integrates a magnon mode and two optical modes. The rotation of the YIG sphere triggers the Barnett effect in the magnon mode and the Sagnac effect in the optical modes. The directional input of a pump light leads to opposite Sagnac-Fizeau frequency shifts in these modes.
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