Indukuru Ramesh Reddy

Physics-informed Machine Learning Prediction of Hubbard Interaction Parameters

Accurate determination of Hubbard interaction parameters is essential for beyond-DFT approaches such as DFT+$U$, DFT+DMFT, and DFT+$U$+$V$ in correlated materials. In practice, however, these parameters are often chosen empirically, limiting their transferability across materials. Advanced computational approaches such...