We present a general-purpose meta-generalized gradient approximation (MGGA) exchange-correlation functional generated within the Bayesian error estimation functional framework [J. Wellendorff, K. T. Lundgaard, A. Møgelhøj, V. Petzold, D. D. Landis, J. K. Nørskov, T. Bligaard, and K. W. Jacobsen, Phys. Rev. B 85, 235149 (2012)]. The functional is designed to give reasonably accurate density functional theory (DFT) predictions of a broad range of properties in materials physics and chemistry, while exhibiting a high degree of transferability. Particularly, it improves upon solid cohesive energies and lattice constants over the BEEF-vdW functional without compromising high performance on adsorption and reaction energies. We thus expect it to be particularly well-suited for studies in surface science and catalysis. An ensemble of functionals for error estimation in DFT is an intrinsic feature of exchange-correlation models designed this way, and we show how the Bayesian ensemble may provide a systematic analysis of the reliability of DFT based simulations.
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Heliyon
December 2024
Department of Mathematics, Bahria Foundation College, Peshawar Road Campus, Rawalpindi, Pakistan.
Improving efficiency has long been a focal challenge in sampling literature. However, simultaneously enhancing estimator efficacy and optimizing survey costs is a practical necessity across various fields such as medicine, agriculture, and transportation. In this study, we present a comprehensive family of generalized exponential estimators specifically designed for estimating population means within stratified sampling frameworks.
View Article and Find Full Text PDFJ Med Imaging (Bellingham)
December 2024
University of Houston, Department of Physics, Houston, Texas, United States.
Purpose: Photon counting detectors offer promising advancements in computed tomography (CT) imaging by enabling the quantification and three-dimensional imaging of contrast agents and tissue types through simultaneous multi-energy projections from broad X-ray spectra. However, the accuracy of these decomposition methods hinges on precise composite spectral attenuation values that one must reconstruct from spectral micro-CT. Errors in such estimations could be due to effects such as beam hardening, object scatter, or detector sensor-related spectral distortions such as fluorescence.
View Article and Find Full Text PDFNutr Metab Cardiovasc Dis
November 2024
Department of Population Health and Health Disparities/School of Public and Population Health, The University of Texas Medical Branch, 301 University Blvd., Galveston, TX, 77555, USA; Division of Geriatrics Medicine/Department of Internal Medicine, The University of Texas Medical Branch, 301 University Blvd., Galveston, TX, 77555, USA; Sealy Center on Aging, The University of Texas Medical Branch, 301 University Blvd., 77555, Galveston, TX, USA. Electronic address:
Background And Aims: Worldwide, the prevalence of overweight and obesity has increased. We examined sex-specific patterns in the relationship of body mass index (BMI) with muscle strength and physical function among older Mexican Americans over time.
Methods And Results: Participants (N = 1975) aged ≥65 years (mean = 72.
Pract Radiat Oncol
December 2024
Department of Radiation Oncology, Willis Knighton Cancer Center, 2600 Kings Highway, Shreveport, Louisiana, USA 71103 &, Department of Clinical Research, University of Jamestown, Fargo, ND, USA. Electronic address:
Purpose: Motion management presents a significant challenge in thoracic stereotactic ablative radiotherapy (SABR). Currently, a 5.0 mm standard planning target volume (PTV) margin is widely used to ensure adequate dose to the tumor.
View Article and Find Full Text PDFSpectrochim Acta A Mol Biomol Spectrosc
December 2024
Department of Agricultural Technology, Center for Precision Agriculture, Norwegian Institute of Bioeconomy Research (NIBIO), Nylinna 226 2849, Kapp, Norway.
Raman spectroscopy is a powerful and non-invasive analytical method for determining the chemical composition and molecular structure of a wide range of materials, including complex biological tissues. However, the captured signals typically suffer from interferences manifested as noise and baseline, which need to be removed for successful data analysis. Effective baseline correction is critical in quantitative analysis, as it may impact peak signature derivation.
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