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All-Electron Plane-Wave Electronic Structure Calculations
[Image: see text] We demonstrate the use of the plane wave basis for all-electron electronic structure calculations. The approach relies on the definition of an analytic, norm-conserving, regularized Coulomb potential, and a scalable implementation of the plane wave method capable of handling large...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9979607/ https://www.ncbi.nlm.nih.gov/pubmed/36757291 http://dx.doi.org/10.1021/acs.jctc.2c01191 |