Hubbard-corrected oxide formation enthalpies without adjustable parameters

A density functional theory (DFT) approach to computing transition metal oxide heat of formation without adjustable parameters is presented. Different degrees $d$-electron localization in oxides are treated within the DFT+$U$ with site-dependent, first-principles Hubbard $U$-parameters obtained from linear response theory, and delocalized states metallic phases corrections. Comparison relative stabilities these differently enabled by a local matrix-dependent model, which was found genetic programming against experimental reference enthalpies. This mathematically simple model does not explicitly depend on Hubbard-corrected ionic species shown reproduce heats Mott insulators Ca$_2$RuO$_4$ Y$_2$Ru$_2$O$_7$ $\sim$3% results, where training data did contain Ru oxides. newly developed method thus absolves need for element-specific corrections fitted experiments existing approaches prediction reaction energies metals. The absence fitting opens up here possibility predict thermodynamic involving $d$-states varying degree at interfaces defects, site-dependent will be particularly important devising scheme predictive power would exceedingly difficult.