A symmetry-enforced, quasi-automated pipeline generates second-principles electronic models that reproduce DFT band structures for SrTiO3 and LiF with two to three orders of magnitude fewer DFT calculations.
However, enforcing the symmetry condition of Eq
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Systematic generation of electron models for Second-Principles Density Functional Theory Methods
A symmetry-enforced, quasi-automated pipeline generates second-principles electronic models that reproduce DFT band structures for SrTiO3 and LiF with two to three orders of magnitude fewer DFT calculations.