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
Related publications
- ARXIV: 2010.04905 is supplemented by this (Id 31857) publication
- DOI: 10.1103/PhysRevB.104.035120 references this (Id 31857) publication
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Accelerating Finite-temperature Kohn-Sham Density Functional Theory with Deep …
ROBIS: 31603 has used this (Id 31857) publication of HZDR-primary research data
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Reseach data in the HZDR data repository RODARE
Publication date: 2020-12-11 Restricted access
DOI: 10.14278/rodare.645
Versions: 10.14278/rodare.646
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Permalink: https://www.hzdr.de/publications/Publ-31857
Publ.-Id: 31857