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Adjusting exchange and correlation for a better description of transition metals

In this work, Lorena Vega and Dr. Francesc Viñes, from the IQTCUB, developed two new Density Functional Theory exchange-correlation functionals, VV and VVsol, aimed at better describing bulk and surface properties of transition metal systems. This was achieved either by adjusting the exchange and correlation coefficients from PBE functional, or by recovering the local spin density of PBEsol, being VV and VVsol so far, the functionals so far better describing transition metal systems based on average accuracy estimates. Original cover art by Lorena Vega.