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This article proposes a non-empirical exchange functional for density functional theory (DFT) that interpolates between slowly varying and asymptotic limits of electron density. The new functional shows significant improvements in predicting total energies for first- and second-row molecules compared to existing methods, achieving four times greater accuracy than Quantum Monte Carlo results. The study also presents calculated bond energies, zero point energies, and dipole moments, confirming the functional

Author

siva kumar

Language

EN