Ab Initio Full Cell GW+DMFT for Correlated Materials
The quantitative prediction of electronic properties in correlated materials requires simulations without empirical truncations and parameters. We present a method to achieve this goal through a new ab initio formulation of dynamical mean-field theory (DMFT). Instead of using small impurities define...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2021-04-01
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| Series: | Physical Review X |
| Online Access: | http://doi.org/10.1103/PhysRevX.11.021006 |