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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| Auteurs principaux: | , , , |
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| Format: | article |
| Langue: | EN |
| Publié: |
Nature Portfolio
2017
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| Sujets: | |
| Accès en ligne: | https://doaj.org/article/09e5aad8bc664791aeb2fc8dcf6cfe98 |
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