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Ab Initio Full Cell GW+DMFT for Correlated Materials

Zhu, Tianyu and Chan, Garnet Kin-Lic (2020) Ab Initio Full Cell GW+DMFT for Correlated Materials. . (Unpublished) https://resolver.caltech.edu/CaltechAUTHORS:20200420-105853289

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Abstract

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 defined in a low-energy subspace, which require complicated downfolded interactions which are often approximated, we describe a full cell GW+DMFT approach, where the impurities comprise all atoms in a unit cell or supercell of the crystal. Our formulation results in large impurity problems, which we treat here using an efficient coupled-cluster impurity solver that works on the real-frequency axis, combined with a one-shot G0W0 treatment of long-range interactions. We apply our full cell approach to bulk Si and two antiferromagnetic correlated insulators, NiO and α-Fe₂O₃, with impurities containing up to 10 atoms and 124 orbitals. We find that spectral properties, magnetic moments, and two-particle spin correlation functions are obtained in good agreement with experiments. In addition, in the metal oxides, the balanced treatment of correlations involving all orbitals in the cell leads to new insights into the orbital character around the insulating gap.


Item Type:Report or Paper (Discussion Paper)
Related URLs:
URLURL TypeDescription
http://arxiv.org/abs/2003.01349arXivDiscussion Paper
ORCID:
AuthorORCID
Zhu, Tianyu0000-0003-2061-3237
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:This work was supported by the US Department of Energy via the M²QM EFRC under award no. de-sc0019330. TZ thanks helpful discussions from Zhihao Cui, Xing Zhang and Timothy Berkelbach. Additional support was provided by the Simons Foundation via the Simons Collaboration on the Many Electron Problem, and via the Simons Investigatorship in Physics.
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0019330
Simons FoundationUNSPECIFIED
Record Number:CaltechAUTHORS:20200420-105853289
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20200420-105853289
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:102652
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:20 Apr 2020 19:01
Last Modified:20 Apr 2020 19:01

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