Research report 2016 - Max Planck Institute of Microstructure Physics

What falling cats mean for density functional theory

Requist, Ryan Tyler; Gross, Eberhard K. U.
Density functional theory, the most widely used method for calculating the properties of molecules and solids, is limited by its reliance on the Born-Oppenheimer approximation – the assumption that nuclei move infinitely more slowly than electrons. Research conducted at the Max Planck Institute of Microstructure Physics has overcome this limitation, exploiting recent advances in the concept of Berry curvature to establish a density functional theory that fully accounts for nonadiabatic coupled electron-nuclear motion.

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