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

Abstract 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...

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Autores principales: Tom Ichibha, Zhufeng Hou, Kenta Hongo, Ryo Maezono
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2017
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Acceso en línea:https://doaj.org/article/09e5aad8bc664791aeb2fc8dcf6cfe98
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