Bypassing the Kohn-Sham equations with machine learning
Machine learning allows electronic structure calculations to access larger system sizes and, in dynamical simulations, longer time scales. Here, the authors perform such a simulation using a machine-learned density functional that avoids direct solution of the Kohn-Sham equations.
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2017-10-01
|
| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-017-00839-3 |