
The authors have developed a new local hybrid functional, CHYF, that is designed from first principles to be general and transferable across a wide range of applications in quantum physics, chemistry, and materials science. The functional shows excellent performance for a variety of properties, including thermochemistry, excitation energies, magnetic properties, and NMR parameters, while being numerically robust and requiring only small computational grids.


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a-versatile-and-accurate-local-hybrid-functional-for-quantum-mechanical-simulations-of-diverse-systems


A Versatile and Accurate Local Hybrid Functional for Quantum Mechanical Simulations of Diverse Systems


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Geometric Graph Neural Networks leverage physical symmetries to model 3D atomic systems accurately.


a-comprehensive-guide-to-geometric-graph-neural-networks-for-3d-atomic-systems


A Comprehensive Guide to Geometric Graph Neural Networks for 3D Atomic Systems
