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Abstract Machine learning surrogate models of Kohn-Sham Density Functional Theory Hamiltonians provide a powerful tool for accelerating the prediction of electronic properties of materials, such as electronic band struct...

Abstract Predictive atomistic simulations have propelled materials discovery, yet routine setup and debugging still demand computer specialists. This know-how gap limits the use of Integrated Computational Materials Engi...

Abstract The interplay between strong electronic correlations, unconventional superconductivity, and symmetry-protected topology provides a fertile ground for discovering exotic quantum states. In this work, we investiga...