Figure 1.

Benchmark results obtained via the SU(2) spin-adapted single node hybrid CPU plus multi-GPU DMRG calculations for the F₂ molecule on a CAS(18,18) orbital space,⁸³ the N₂ molecule on a CAS(14,28) space,¹¹⁶ FeMoco on CAS(54,54)¹¹⁷ and CAS(113,76)¹¹⁸ spaces, and P450 on CAS(63,58).⁶⁵ The solid lines correspond to calculations performed on a DGX-H100 system. As a reference, the dotted lines trace the results obtained on a DGX-A100 system. The estimated FP64 theoretical upper bound for DGX-A100 is shown by the horizontal dashed line, while the same but also including specialized tensor core units (TCUs) by the horizontal dashed–dotted line. Numbers indicate the corresponding U(1) bond dimension values, which are the same for both the dotted and the solid lines.