Machine-learning free-energy functionals using density profiles from simulations
The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials. In practice, however, DFT hinges on approximate (free-)energ...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2021-03-01
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| Series: | APL Materials |
| Online Access: | http://dx.doi.org/10.1063/5.0042558 |