M\=oLe-{\Lambda}: Learning the Coupled-Cluster Response State for Energies, Gradients, and Properties

arXiv:2605.29622v1 Announce Type: new Abstract: Coupled-cluster (CC) theory is often considered the gold standard of quantum chemistry, but its high computational cost limits routine access to accurate energies, forces and response properties. While the right-hand $T$-amplitudes determine the correlated wavefunction, many practically important observables additionally require the left-hand $\Lambda$-amplitudes. We introduce M\=oLe-$\Lambda$, an extension of Molecular Orbital Learning (M\=oLe) that predicts the full ground-state coupled-cluster singles and doubles (CCSD) response state by joint

Source: arXiv cs.LG — read the full report at the original publisher.

This is a curated wire item. The Continuum Brief does not republish full third-party articles; this entry links to the original source.