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We show that deep neural networks can be integrated into, or fully replace, the Kohn-Sham density functional theory scheme for multi-electron systems in simple harmonic oscillator and random external potentials with no feature engineering.
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2018
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K. Ryczko, K. Mills, I. Luchak, C. Homenick, and I. Tamblyn, Convolutional neural networks for atomistic systems, Computational Materials Science 149
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K. Mills, K. Ryczko, I. Luchak, A. Domurad, C. Beeler, and I. Tamblyn, Extensive deep neural networks for transferring small scale learning to large scale systems, Chemical Science (2019)
2019
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