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

Lennard-Jones Centre discussion group seminar by Prof. Alexandre Tkatchenko from the University of Luxembourg.

The convergence between accurate quantum-mechanical (QM) models (and codes) with efficient machine learning (ML) methods seems 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). This talk attempts to provide a reality check on these recent advances and on the developments required to enable fully quantum dynamics of complex functional (bio)molecular systems. Multiple challenges are highlighted that should keep theorists in business for the foreseeable future.

The seminar was held on 6th February 2023.

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