Alex, Lanie, and Jiqing developed and implemented a Nonempirical Tight-Binding theory (NTB), a novel electronic method that promises to accelerate quantum chemical calculations. The team identified the analytic form of the resonance integral for the Huckel matrix that is typically parameterized in other tight binding methods. NTB demonstrates accuracy that exceeds DFT/SCAN for equilibrium bond lengths and energies. Excitingly, for difficult molecules that single reference methods like CCSD(T) struggle with, the method correctly dissociates N2, O2, and F2.

Check out the paper here: https://doi.org/10.1063/5.0276043