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New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study

We have applied DMC to evaluate relative stability of the possible electronic configurations of an isolated FePc under D (4h) symmetry, considering some fixed nodes generated from different methods. They predict A (2g) ground state consistently, supporting preceding DFT studies, with confidence over...

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Detalles Bibliográficos
Autores principales: Ichibha, Tom, Hou, Zhufeng, Hongo, Kenta, Maezono, Ryo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5435675/
https://www.ncbi.nlm.nih.gov/pubmed/28515425
http://dx.doi.org/10.1038/s41598-017-01668-6