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University of Cambridge > Talks.cam > Theory - Chemistry Research Interest Group > Towards modeling molecular crystals with the accuracy of diffusion Quantum Monte Carlo
Towards modeling molecular crystals with the accuracy of diffusion Quantum Monte CarloAdd to your list(s) Download to your calendar using vCal
If you have a question about this talk, please contact Lisa Masters. Computational modelling plays a central role in molecular crystal discovery, fundamental to a wide range of applications, including pharmaceuticals and renewable energy. However, a reliable description of these systems requires both a high-accuracy description of the potential energy surface and a fully anharmonic quantum description of the nuclear motion. [1,2] In this talk, I will first show that reliable lattice energies can be obtained with quantum diffusion Monte Carlo. [3,4] Then, I will demonstrate the generation of machine learning interatomic potentials capable of describing molecular crystals at finite temperature and pressure with sub-chemical accuracy, using as few as ∼ 200 data structures, an order of magnitude improvement over the current state-of-the-art. [5] Our models successfully reproduce experiments for a diverse range of molecular crystals and open up the prospects of reliable modeling for drug discovery and beyond. [1] G. J. O. Beran, Chem. Rev. 2016, 116, 9, 5567–5613 (2016) [2] V. Kapil and E. A. Engel, Proc. Natl. Acad. Sci. U.S.A. 119 (6) e2111769119 (2022) [3] F. Della Pia, A. Zen, D. Alfè, A. Michaelides, J. Chem. Phys. 157, 134701 (2022) [4] F. Della Pia, A. Zen, D. Alfè, A. Michaelides, Phys. Rev. Lett. 133, 046401 (2024) [5] F. Della Pia, B. X. Shi, V. Kapil, A. Zen, D. Alfè, A. Michaelides, arXiv:2502.15530 (2025) This talk is part of the Theory - Chemistry Research Interest Group series. This talk is included in these lists:
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