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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Detalles Bibliográficos
Autores principales: Witt, William C., Shires, Benjamin W. B., Tan, Chuin Wei, Jankowski, Wojciech J., Pickard, Chris J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
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

Internet

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

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