Argyrodite configuration determination for DFT and AIMD calculations using an integrated optimization strategy

When constructing a partially occupied model structure for use in density functional theory (DFT) and ab initio molecular dynamics (AIMD) calculations, the selection of appropriate configurations has been a vexing issue. Random sampling and the ensuing low-Coulomb-energy entry selection have been ro...

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Detalles Bibliográficos
Autores principales: Lee, Byung Do, Lee, Jin-Woong, Park, Joonseo, Cho, Min Young, Park, Woon Bae, Sohn, Kee-Sun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9620773/
https://www.ncbi.nlm.nih.gov/pubmed/36349042
http://dx.doi.org/10.1039/d2ra05889h

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9620773/
https://www.ncbi.nlm.nih.gov/pubmed/36349042
http://dx.doi.org/10.1039/d2ra05889h

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