CHEMTopic

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

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