Fig. 7. Behavior of the loss function with batch size.
The ground state and first excited state of LiH are approximated. The convergence of the total energies (a), excitation energy (b), and the pairwise overlap between the wavefunctions (c) are shown. Dotted horizontal lines are excitation energies from highly accurate references57,58. While the optimization works well for the large batches that we typically employ in our calculations (≥2000), this becomes less reliable, at least for the excited state, in the limit of smaller batch sizes. Note: Darker corresponds to a larger batch size in each respective color.