An exchange-correlation functional capturing bulk, surface, and confinement physics

We present the construction of an exchange-correlation functional which enables us to capture bulk, surface, and confinement physics with a single functional. Using the subsystem functional formalism[1,2,3] and the electron localization function, we interpolate between reference systems representing different physical regimes (homogeneous electron gas, the Airy gas, and the harmonic oscillator gas)[4,5]. The resulting functional can be viewed as a meta-GGA on the Jacob’s ladder classification scheme. We report on the initial assessment of this functional, as tested on various materials.

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