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 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 .
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Publishing Research Data Alongside Research Articles
Data availability statements are increasingly required by scientific journals. They include information on what data are available, where they can be found, and any applicable access terms
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