Fig. 1: Results of DMET Calculations for 1D-H.
From: Ab initio quantum simulation of strongly correlated materials with quantum embedding
a The unit cell of 1D-H containing two hydrogen atoms is treated as the fragment in DMET calculations. b The potential energy curve of 1D-H calculated using different k-meshes by sc-DMET using QC solver. c The spin density, i.e., the difference between the spin-up and spin-down electron density, using the Mulliken population99 for the hydrogen atom, which shows the phase transition from the AFM state to the non-spin polarized state. d o-DMET and e sc-DMET energy differences between QC solvers and classical FCI solvers. The same scale for the vertical axis is used.
