Tag: DFT
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UK sustainable aviation fuel uptake unlikely to hit 2025 target, data suggests
UK SAF mandate at a glance The UK government set a first annual mandate to increase the share of sustainable aviation fuel (SAF) used by airlines operating in or departing from the country. The goal is to decarbonize air travel by gradually expanding SAF uptake. Yet new production data from the Department for Transport (DfT)…
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UK Sustainable Aviation Fuel uptake likely to miss 2025 target, data shows
UK Sustainable Aviation Fuel uptake on track to miss 2025 target The latest data from the UK Department for Transport (DfT) paints a cautious picture for the government’s first annual mandate on sustainable aviation fuel (SAF). Official figures covering a substantial portion of 2025 indicate that SAF production and use are not yet aligning with…
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UK SAF Take-up Likely to Miss 2025 Target, Data Shows
UK SAF Take-up Likely to Miss 2025 Target, Data Suggests New data from the Department for Transport (DfT) indicates that the United Kingdom is unlikely to meet its first annual mandate for sustainable aviation fuels (SAF) in 2025. The figures, which cover most of this year, show a slower pace of SAF production and blending…
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Machine Learning Achieves 95% Accuracy In Optimized K-Point Mesh Generation For Quantum ESPRESSO
Overview: Bridging ML and Quantum ESPRESSO for efficient DFT Density functional theory (DFT) is a cornerstone of modern materials science, enabling researchers to predict properties and behaviors of complex systems. Yet, the accuracy and efficiency of DFT calculations depend heavily on the choice of computational settings, especially the k-point mesh used to sample the Brillouin…
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ML Achieves 95% Accuracy in Optimized K-Point Mesh Generation for Quantum ESPRESSO
Introduction: The Challenge of K-Point Mesh Optimization in Quantum ESPRESSO Accurate materials modelling hinges on precise sampling of the electronic structure. In density functional theory (DFT) calculations, the k-point mesh determines how finely the Brillouin zone is sampled. Choosing the right mesh is crucial: too coarse a mesh yields inaccurate results, while an excessively dense…
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Machine Learning Empowers 95%-Accurate K-Point Mesh for Quantum ESPRESSO
Revolutionizing Computational Materials Science Density functional theory (DFT) is a cornerstone of modern materials research, enabling scientists to predict electronic structure and properties with quantum mechanical rigor. Yet, the reliability and efficiency of DFT calculations hinge on a critical, often tedious step: selecting an optimal k-point mesh for Brillouin-zone sampling. In large-scale studies, this choice…