Abstract
First-principles Hubbard U parameters for use in ab initio methods for strongly-correlated systems, such as DFT + U and DFT+DMFT, have posed a challenge to theoretical calculations for some considerable time.
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O’Regan, D.D. (2012). Tensorial Aspects of Calculating Hubbard U Interaction Parameters. In: Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems. Springer Theses. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-23238-1_7
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