Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides
We investigate the effect of charge self-consistency (CSC) in density-functional theory plus dynamical mean-field theory calculations compared to simpler “one-shot” calculations for materials where interaction effects lead to a strong redistribution of electronic charges between different orbitals o...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2020-07-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.2.033088 |