Many-body cooperativity in water clusters revealed by information decomposition and finite-size scaling analysis with machine learning.
A systematic many-body expansion (MBE) analysis is presented for 1169 (H2O)4-23 cluster structures at the B3LYP-D3(BJ)/def2-TZVP level, with full enumeration of all monomer, dimer, and trimer subsystems. The per-molecule interaction energy converges toward the large-cluster limit following finite-size scaling governed...