Finite Difference Interpolation for Reduction of Grid-Related Errors in Real-Space Pseudopotential Density Functional Theory

[Image: see text] The real-space pseudopotential approach is a well-known method for large-scale density functional theory (DFT) calculations. One of its main limitations, however, is the introduction of errors associated with the positioning of the underlying real-space grid, a phenomenon usually k...

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Detalles Bibliográficos
Autores principales: Roller, Deena, Rappe, Andrew M., Kronik, Leeor, Hellman, Olle
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10339679/
https://www.ncbi.nlm.nih.gov/pubmed/37384777
http://dx.doi.org/10.1021/acs.jctc.3c00217

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10339679/
https://www.ncbi.nlm.nih.gov/pubmed/37384777
http://dx.doi.org/10.1021/acs.jctc.3c00217

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