This letter highlights additional mathematical relationships between the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) formalism and the localization equation constraints in SIC-DFT. We demonstrate this relationship analytically by highlighting symmetries in the mathematical expression for the gradient of E, which has not been previously shown in the scientific literature. To complement our analytical derivation, we also present additional numerical tests that allow us to investigate a possible accelerated-convergence technique that could be used when solving the iterative FLO-SIC equations. Taken together, our results highlight the importance of satisfying the localization equation constraints for obtaining accurate DFT energies, which we demonstrate are nearly satisfied in the FLO-SIC formalism.
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http://dx.doi.org/10.1021/acs.jpclett.8b02786 | DOI Listing |
RMD Open
December 2024
Rheumatology, Leiden University Medical Center, Leiden, Zuid-Holland, Netherlands.
Background: Inflammation is increasingly recognised as a treatment target in hand osteoarthritis, and therefore correct measurement of local inflammation is essential. This study aimed to assess ultrasound scoring of synovitis and the additional value of the Global OMERACT/EULAR Ultrasound Synovitis Score (GLOESS) in hand osteoarthritis.
Methods: Data from the randomised, double-blinded Hand Osteoarthritis Prednisolone Efficacy (HOPE) trial were used.
J Environ Manage
December 2024
Graduate School of International Cultural Studies, Tohoku University, Sendai, Japan. Electronic address:
Saving domestic water has become one of the most important policy targets in addressing the increasing shortage of fresh water worldwide. Culture plays a significant role in people's behaviors including how they tend to use water at home. This study aims to explore the effect of culture on domestic water saving.
View Article and Find Full Text PDFEnviron Sci Pollut Res Int
December 2024
Homi Bhabha National Institute (HBNI), Mumbai, India.
In this study, a linked simulation optimization (SO) model is presented for identification of groundwater contaminant sources. The SO model consists of two steps namely, simulation and optimization. The simulation step entails developing a groundwater contaminant transport model in which the advection-dispersion-reaction equation (ADRE) is solved for predicting the concentration of the contaminant.
View Article and Find Full Text PDFJ Chem Theory Comput
December 2024
Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States.
We present an application of our new theoretical formulation of quantum dynamics, moment propagation theory (MPT) (Boyer et al., J. Chem.
View Article and Find Full Text PDFBiomimetics (Basel)
December 2024
Department of Informatics, University of Leicester, Leicester LE1 7RH, UK.
Image enhancement is an important step in image processing to improve contrast and information quality. Intelligent enhancement algorithms are gaining popularity due to the limitations of traditional methods. This paper utilizes a transformation function to enhance the global and local information of grayscale images, but the parameters of this function can produce significant changes in the processed images.
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