Seminars

Speaker: Prof. Alexandre Tkatchenko

Fully Quantum (Bio)Molecular Simulations: Dream or Reality?

The convergence between accurate quantum-mechanical (QM) models (and codes) with efficient machine learning (ML) methods seem to promise a paradigm shift in molecular simulations. Many challenging applications are now being tackled by increasingly powerful QM/ML methodologies. These include modeling covalent materials, molecules, molecular crystals, surfaces, and even whole proteins in explicit water (https://arxiv.org/abs/2205.08306). [more]
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