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. 2023 Jun 29;19(20):6859–6890. doi: 10.1021/acs.jctc.3c00347

Figure 22.

Figure 22

Self-consistent total energy differences |E(N1/3k) – E(∞)| per primitive cell for the PBE and HF methods. LiH is calculated in the rocksalt structure with a lattice constant of 4.084 Å339 and is described with the basis set from ref (340). For Si, we use the diamond structure with a lattice constant of 5.430 Å341 and the pob-TZVP342 and def-SVP343 basis sets. E(∞) is approximated by the energy obtained with a 31 × 31 × 31 k-mesh, since |E(25) – E(31)| < 4 × 10–10 a.u. for LiH and Si. Reprinted with permission from ref (328). Copyright 2018 American Chemical Society.