Fig. 3: sfTA-CCSD-FS applied to two phases of lithium. | Nature Computational Science

Fig. 3: sfTA-CCSD-FS applied to two phases of lithium.

From: A shortcut to the thermodynamic limit for quantum many-body calculations of metals

Fig. 3

A comparison between the sfTA-CCSD with finite-size correction (sfTA-CCSD-FS) and Γ-centered grid CCSD energies is shown for fcc and bcc phases of lithium. A 1/Nk axis is used to emphasize convergence to the TDL (going from right to left); Nk is the number of k-points (that is, eight for 2 × 2 × 2). Linear extrapolations to the TDL are shown as dashed lines.

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