Learning the exchange-correlation functional from nature with fully differentiable density functional theory
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DOI: 10.1103/physrevlett.127.126403
Abstract: Improving the predictive capability of molecular properties in ab initio simulations is essential for advanced material discovery. Despite recent progress making use of machine learning, utilizing deep neural networks to improve quantum chemistry modeling remains severely… read more here.
Keywords: exchange; fully differentiable; density functional; correlation functional ... See more keywords