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Machine learning Hubbard parameters with equivariant neural networks.
NPJ Comput Mater
January 2025
Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland.
Density-functional theory with extended Hubbard functionals (DFT + + ) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction errors inherent to semi-local functionals which are particularly pronounced in systems with partially-filled d and f electronic states. However, achieving accuracy in this approach hinges upon the accurate determination of the on-site and inter-site Hubbard parameters.
View Article and Find Full Text PDFOn Tractable Convex Relaxations of Standard Quadratic Optimization Problems under Sparsity Constraints.
J Optim Theory Appl
January 2025
School of Mathematics, The University of Edinburgh, Peter Guthrie Tait Road, Edinburgh, EH9 3FD UK.
Standard quadratic optimization problems (StQPs) provide a versatile modelling tool in various applications. In this paper, we consider StQPs with a hard sparsity constraint, referred to as sparse StQPs. We focus on various tractable convex relaxations of sparse StQPs arising from a mixed-binary quadratic formulation, namely, the linear optimization relaxation given by the reformulation-linearization technique, the Shor relaxation, and the relaxation resulting from their combination.
View Article and Find Full Text PDFNormal variations of myocardial T1, T2 and T2* values at 1.5 T cardiac MRI in sex-matched healthy volunteers.
Diagn Interv Imaging
January 2025
UFR Santé INSERM U1096, Rouen 76183, France; Department of Radiology and Medical Imaging (Cardiac Imaging Unit), CHU de Rouen Normandie, Hôpital Charles Nicolle, University of Rouen Normandie, Rouen 76000, France. Electronic address:
Purpose: The purpose of this study was to determine the normal variations of myocardial T1, T2, and T2* relaxation times on cardiac MRI obtained at 1.5 T in healthy, sex-balanced volunteers aged between 18 and 69 years.
Material And Methods: A total of 172 healthy volunteers were recruited prospectively.
Kinetics of recovery and normalization of running biomechanics following aerobic-based exercise-induced muscle damage in recreational male runners.
J Sci Med Sport
January 2025
Department of Health Promotion, School of Public Health, Faculty of Medical and Health Sciences, Sylvan Adams Sports Institute, Tel-Aviv University, Israel. Electronic address:
Objectives: The study aimed to examine the effects of exercise-induced muscle damage on running kinetics.
Design: Twenty-six adult recreational male runners performed 60 min of downhill running (-10 %) at 65 % of maximal heart rate. Running gait changes, systemic and localized muscle damage markers were assessed pre - and post-exercise induced muscle damage protocol.
Real-time prediction of heparin concentration in blood extracorporeal circulation by relaxation time distribution (RTD).
Bioelectrochemistry
January 2025
Graduate School of Engineering, Chiba University, 1-33 Yayoi, Inage, Chiba 263-8522 Japan.
Heparin concentration c in a blood extracorporeal circulation has been real-timely predicted based on the relaxation strength Δε at relaxation frequency f extracted by relaxation time distribution (RTD). The simulated extracorporeal circulation was conducted to optimize the number of Δε for the prediction of c using the porcine whole blood (WB) and low-leukocyte and -platelet blood (LLPB) under the condition of the gradual increment of c from 0 to 8 U/mL with constant flow rate and blood temperature. The experimental results show that among the three relaxation strengths Δε, Δε and Δε (in ascending order of frequency), Δε at f = 5.
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