Answers are grounded in this paper and cite their sources.
We have been developing the ABINIT-MP program for fragment molecular orbital (FMO) calculations. In this report, improvements in the latest release Ver. 1 Rev. 22 and demonstrative applications on the Fugaku and ITO supercomputers are summarized.
No takes yet. Share an insight, caveat, or question.
Mochizuki et al. (2020) studied this question.
Synapse has enriched 10 related papers. Consider them for comparative context: