Figure 4

Total particle number versus global chemical potential. In DMET, the global chemical potential is used to ensure the total number of electrons reproduces the trace of the total density matrix. At \(\langle N \rangle = 222.0\), \(\mu _{\mathrm{global}}\) is approximately −0.01 (0.01) for the fragmentation shown in Fig. 2b (Fig. S1d). Here fum’ refers to the fumarate without Al atom. The total system contains 222 electrons and this is denoted with a dashed grey line