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Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation

Together with Igor Zhang, John Perdew and Matthias Scheffler, we developed a new density-functional that also works for strong correlation.

Our new functional is called ZRPS and is based on the wave-function inspired correlation functional that we recently developed. By solving the Bethe-Goldstone equation (BGE) we can incorporate 2 electron correlations exactly. In ZRPS we screen BGE and combine it with exact exchange, PBE exchange and correlation and the Tkatchenko-Scheffler van der Waals energy. This combination provides an excellent description of weakly and moderately correlated systems and excells in difficult, strongly correlated cases, such as bond-dissociation and reactions that involve multi-reference states. More information can be found here Phys. Rev. Lett. 117, 133002 (2016).

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