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

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.