Overcoming the Barrier of Orbital-Free Density Functional Theory in Molecular Systems Using Deep Learning
Version 3 2024-02-05, 07:14
Version 2 2024-02-05, 06:53
Version 1 2024-02-05, 06:42
Posted on 2024-02-05 - 06:42 authored by He Zhang
M-OFDFT is a deep-learning implementation of orbital-free density functional theory that achieves DFT-level accuracy on molecular systems but with lower cost complexity, and can extrapolate to much larger molecules than those seen during training.
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Zhang, He (2024). Overcoming the Barrier of Orbital-Free Density Functional Theory in Molecular Systems Using Deep Learning. figshare. Collection. https://doi.org/10.6084/m9.figshare.c.6877432
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