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Convergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach
Embedded-cluster models of crystalline solids are important to allow accurate wave function methods to be applicable to solids. The ab-initio model potential method, in which the crystal is divided into three different fragments, one quantum fragment, one ab-initio model potential fragment and one p...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Frontiers Media S.A.
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9334522/ https://www.ncbi.nlm.nih.gov/pubmed/35910725 http://dx.doi.org/10.3389/fchem.2022.951144 |