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Accuracy of a Recent Regularized Nuclear Potential
[Image: see text] F. Gygi recently suggested an analytic, norm-conserving, regularized nuclear potential to enable all-electron plane-wave calculations [Gygi J. Chem. Theory Comput.2023, 19, 1300–1309.]36757291. This potential V(r) is determined by inverting the Schrödinger equation for the wave fun...
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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/PMC10339670/ https://www.ncbi.nlm.nih.gov/pubmed/37354116 http://dx.doi.org/10.1021/acs.jctc.3c00530 |