Fig. 2: The Potential energy surface for a one-dimensional hydrogen chain calculated with DMET-NNQS in comparison with several other classical methods. | npj Computational Materials

Fig. 2: The Potential energy surface for a one-dimensional hydrogen chain calculated with DMET-NNQS in comparison with several other classical methods.

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

Fig. 2

Two different k-point meshes are used: a 1 × 1 × 5 and b 1 × 1 × 11. c Energy discrepancy of the Results: A comprehensive comparison is presented, contrasting DMET-NNQS results obtained with 5 k-points against both DMET-FCI and FCI results. Additionally, the DMET-NNQS outcomes with 11 k-points are exclusively compared with DMET-FCI results. The shaded area refers to the realm of chemical accuracy.

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