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Fast and Accurate Electric Field Gradient Calculations in Molecular Solids With Density Functional Theory
Modern approaches for calculating electric field gradient (EFF) tensors in molecular solids rely upon plane-wave calculations employing periodic boundary conditions (PBC). In practice, models employing PBCs are limited to generalized gradient approximation (GGA) density functionals. Hybrid density f...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Frontiers Media S.A.
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8529703/ https://www.ncbi.nlm.nih.gov/pubmed/34692646 http://dx.doi.org/10.3389/fchem.2021.751711 |