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ENTITY Slater-Koster interpolation of energy bands of complex crystal structures: Tetragonal zirconia

Slater-Koster interpolation of energy bands of complex crystal structures: Tetragonal zirconia

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    New Equivariant Cellular Sheaves Framework for Molecular Electronic Structure

    Researchers have introduced Equivariant Cellular Sheaves (ECS) as a novel framework for predicting molecular electronic structure. This approach bridges sheaf cohomology with E(3)-equivariant Hamiltonian learning, exten…