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Full cell quantum embedding for photoexcitations in correlated solid-state materials

Zhu, Tianyu and Chan, Garnet Kin-Lic (2021) Full cell quantum embedding for photoexcitations in correlated solid-state materials. In: 262nd ACS National Meeting & Exposition, 22-26 August 2021, Atlanta, GA.

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The quant. prediction of photoemission spectra in correlated solid-state materials requires simulations without empirical truncations and parameters. We present a method to achieve this goal through a new ab initio formulation of quantum embedding. Instead of using small impurities defined in a low-energy subspace, which require complicated downfolded interactions which are often approximated, we describe the full cell dynamical mean-field theory (DMFT), 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 with efficient quantum chem. impurity solvers such as the coupled-cluster theory and DMRG, combined with a GW treatment of long-range interactions. We apply our method to study correlated transition metal oxides, including nickel oxide, hematite and cuprate superconductors, and show calcd. photoemission spectrum results.

Item Type:Conference or Workshop Item (Paper)
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URLURL TypeDescription Website
Zhu, Tianyu0000-0003-2061-3237
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2021 American Chemical Society.
Record Number:CaltechAUTHORS:20211214-231652677
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:112446
Deposited By: Tony Diaz
Deposited On:14 Dec 2021 23:18
Last Modified:14 Dec 2021 23:18

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