
The author proposes M-OFDFT, an approach using deep learning to solve molecular systems with orbital-free density functional theory, achieving accuracy comparable to Kohn-Sham DFT and enabling the study of large molecules efficiently.


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overcoming-the-barrier-of-orbital-free-density-functional-theory-for-molecular-systems-using-deep-learning


Overcoming the Barrier of Orbital-Free Density Functional Theory for Molecular Systems Using Deep Learning
