Alchemical perturbation density functional theory
We introduce an orbital-free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density functional estimates of properties of new molecules can be systemat...
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| Hauptverfasser: | , |
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| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
American Physical Society
2020-05-01
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| Schriftenreihe: | Physical Review Research |
| Online-Zugang: | http://doi.org/10.1103/PhysRevResearch.2.023220 |
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