Fig. 5: Structure and the corresponding schematic band structure. | npj Computational Materials

Fig. 5: Structure and the corresponding schematic band structure.

From: Quantum embedding method with transformer neural network quantum states for strongly correlated materials

Fig. 5

a 1 × 1 unit cell of 1T-TiSe2, b 2 × 2 super cells, and c the CDW distorted structure. d Calculated electron density distribution of 3d electrons in Ti atom. e Electron density distribution of Se electrons (certain background electron density is removed to make the figure more apparent). Boxes with Dashed lines in d and e indicate the charge density of a 2 × 2 supercell.

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