Cargando…
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...
| Autores principales: | , , , |
|---|---|
| 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 |