Excited to share this recent paper on using #MachineLearning methods to generate quantum vibrational dynamics through a modified QM-ML workflow. Great work from the team, with a cameo from the anharmonicity king @davidemitoli. Now out on @chemrxiv.org
chemrxiv.org/doi/full/10....
Understanding lattice dynamics is essential for explaining and predicting the thermal, electronic, and spectroscopic behavior of crystalline materials, yet accurate simulations remain computationally prohibitive when treated using fully ab initio methods, ...
