Incorporation of density scaling constraint in density functional design via contrastive representation learning

Wei Gong,Tao Sun, Hexin Bai, S. Chowdhury,Peng Chu, Anoj Aryal,Jie Yu,Haibin Ling,John P. Perdew,Qimin Yan

Digital discovery(2023)

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摘要
We demonstrate that contrastive representation learning is a computationally efficient and flexible method to incorporate physical constraints, especially those defined by equalities, in machine-learning-based density functional design.
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关键词
contrastive representation learning,density scaling constraint,functional design
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