AI RESEARCH
Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy
arXiv CS.LG
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ArXi:2507.06929v2 Announce Type: replace-cross We investigate Machine-Learned Force Fields (MLFFs) trained on approximate Density Functional Theory (DFT) and Coupled Cluster (CC) level potential energy surfaces for the carbon diamond and lithium hydride solids. We assess the accuracy and precision of the MLFFs by calculating phonon dispersions and vibrational densities of states (VDOS) that are compared to experiment and reference ab initio results. To overcome limitations from long-range effects and the lack of atomic forces in the CC.