Ab initio dynamical mean field theory with natural orbitals renormalization group impurity solver
Abstract In this study, we introduce a novel implementation of density functional theory integrated with single-site dynamical mean-field theory to investigate the complex properties of strongly correlated materials. This ab initio many-body computational toolkit, termed Zen, utilizes the VASP and Q...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-03-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-025-01586-6 |
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