Fig. 2: Block structure and atomic orbital subblocks in the Hamiltonian and overlap matrices used in our models. | npj Computational Materials

Fig. 2: Block structure and atomic orbital subblocks in the Hamiltonian and overlap matrices used in our models.

From: Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models

Fig. 2

Each block within panel a is a 14 × 14 matrix with the atomic orbital structure HIJ shown in panel (b). Blocks coloured green in a are onsite blocks, while those shown in purple are offsite blocks. Note that the onsite HII are self-adjoint and hence, e.g., only one of the ps and sp blocks needs to be fitted.

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