Many-Body Effects in FeN<sub>4</sub> Center Embedded in Graphene

Many-Body Effects in FeN<sub>4</sub> Center Embedded in Graphene

We introduce a computational approach to study porphyrin-like transition metal complexes, bridging density functional theory and exact many-body techniques, such as the density matrix renormalization group (DMRG). We first derive a multi-orbital Anderson impurity Hamiltonian starting from first prin...

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Bibliographic Details
Main Authors: Andrew Allerdt, Hasnain Hafiz, Bernardo Barbiellini, Arun Bansil, Adrian E. Feiguin
Format: Article
Language:English
Published: MDPI AG 2020-04-01
Series:Applied Sciences
Subjects:
DFT and beyond DFT methods
density matrix renormalization group
electronic correlations and degenerate ground states
porphyrins
transition metals
graphene
Online Access:https://www.mdpi.com/2076-3417/10/7/2542

Internet

https://www.mdpi.com/2076-3417/10/7/2542

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