Reference-accuracy many-electron methods for large systems
Chemists check cheaper methods against a few very accurate ones, such as coupled-cluster theory and quantum Monte Carlo (a method that samples electron positions at random). For large molecules and for metals these trusted methods start to disagree with each other or break down.
Why it matters
Benchmark sets, machine-learned potentials and density functionals are all calibrated against these reference numbers, so their errors propagate into most computational chemistry.
Review
Y. S. Al-Hamdani, P. R. Nagy, A. Zen et al., Interactions between large molecules pose a puzzle for reference quantum mechanical methods, Nature Communications, 2021. https://doi.org/10.1038/s41467-021-24119-3 reference checked
Timestamp record
- Signed record
- db0a74b17cdd…
- Public log
- Entry 113, in checkpoint 2,123
- In the log by
- Block 969,698, 2026-10-03
This text was in the PubPhys log by that date. The date says nothing about when the problem was first posed.