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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...

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Detalles Bibliográficos
Autores principales:	Hartman, Joshua D., Mathews, Amanda, Harper, James K.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2021
Materias:	Chemistry
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

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