arxivphysics.chem-phcs.AIphysics.comp-ph2026-07-23
Graph-Theoretic Neural Network Fragmentation with Covariant Direct Molecular Force Learning: Enabling Coupled-Cluster Accuracy AIMD for Fluxional Systems
Xiao Zhu, Srinivasan S. Iyengar
Accurate ab initio molecular dynamics (AIMD) simulations of complex, fluxional chemical systems are severely limited by the high computational scaling of correlated electronic structure methods. To overcome this bottleneck, we present a robust, graph-theoretic molecular fragmenta…