Impact of Dispersion Force Schemes on Liquid Systems: Comparing Efficiency and Drawbacks for Well-Targeted Test Cases

First-principles molecular dynamics (FPMD) calculations were performed on liquid GeSe(4) with the aim of inferring the impact of dispersion (van der Waals, vdW) forces on the structural properties. Different expressions for the dispersion forces were employed, allowing us to draw conclusions on thei...

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Detalles Bibliográficos
Autores principales: Martin, Evelyne, Amiehe Essomba, Iréné Bérenger, Ishisone, Kana, Boero, Mauro, Ori, Guido, Massobrio, Carlo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9785970/
https://www.ncbi.nlm.nih.gov/pubmed/36558168
http://dx.doi.org/10.3390/molecules27249034

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9785970/
https://www.ncbi.nlm.nih.gov/pubmed/36558168
http://dx.doi.org/10.3390/molecules27249034

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