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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8023714/ https://www.ncbi.nlm.nih.gov/pubmed/33586978 http://dx.doi.org/10.1021/acs.jpca.0c11030 |