Nonlocal pseudopotential energy density functional for orbital-free density functional theory
Orbital-free density functional theory is an electronic structure method with a low computational cost enabling large-scale material simulations. Here the authors present a novel protocol which allows for the application of nonlocal pseudopotentials to orbital-free density functional theory.
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2022-03-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-022-29002-3 |