Accelerating Finite-temperature Kohn-Sham Density Functional Theory with Deep Neural Networks


Accelerating Finite-temperature Kohn-Sham Density Functional Theory with Deep Neural Networks

Ellis, J. A.; Cangi, A.; Modine, N. A.; Stephens, J. A.; Thompson, A. P.; Rajamanickam, S.

Output from electronic structure code (Quantum Espresso) that serves as training data for the machine-learning workflow of the related scientific publication (https://arxiv.org/abs/2010.04905).

Keywords: machine learning; neural networks; materials science; density functional theory

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Permalink: https://www.hzdr.de/publications/Publ-31857
Publ.-Id: 31857