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Random Structure Searching with Orbital-Free Density Functional Theory
[Image: see text] The properties of a material depend on how its atoms are arranged, and predicting these arrangements from first principles is a longstanding challenge. Orbital-free density functional theory provides a quantum-mechanical model based solely on the electron density, not individual wa...
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| Veröffentlicht in: | J Phys Chem A |
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| Hauptverfasser: | , , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
American Chemical
Society
2021
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| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8023714/ https://ncbi.nlm.nih.gov/pubmed/33586978 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpca.0c11030 |
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