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...

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Autores principales:	Tianyu Zhu, Garnet Kin-Lic Chan
Formato:	article
Lenguaje:	EN
Publicado:	American Physical Society 2021
Materias:	Physics QC1-999
Acceso en línea:	https://doaj.org/article/98ab7f43c7e4488bb3ccc27838989886
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spelling	oai:doaj.org-article:98ab7f43c7e4488bb3ccc278389898862021-12-02T18:18:22ZAb Initio Full Cell GW+DMFT for Correlated Materials10.1103/PhysRevX.11.0210062160-3308https://doaj.org/article/98ab7f43c7e4488bb3ccc278389898862021-04-01T00:00:00Zhttp://doi.org/10.1103/PhysRevX.11.021006http://doi.org/10.1103/PhysRevX.11.021006https://doaj.org/toc/2160-3308The 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 with efficient quantum chemistry impurity solvers that work on the real-frequency axis, combined with a one-shot G_{0}W_{0} treatment of long-range interactions. We apply our full cell approach to bulk Si, two antiferromagnetic correlated insulators NiO and α-Fe_{2}O_{3}, and the paramagnetic correlated metal SrMoO_{3}, with impurities containing up to ten atoms and 124 orbitals. We find that spectral properties, magnetic moments, and two-particle spin correlation functions are obtained in good agreement with experiment. In addition, in the metal oxide insulators, the balanced treatment of correlations involving all orbitals in the cell leads to new insights into the orbital character around the insulating gap.Tianyu ZhuGarnet Kin-Lic ChanAmerican Physical SocietyarticlePhysicsQC1-999ENPhysical Review X, Vol 11, Iss 2, p 021006 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Physics QC1-999
spellingShingle	Physics QC1-999 Tianyu Zhu Garnet Kin-Lic Chan Ab Initio Full Cell GW+DMFT for Correlated Materials
description	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 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 with efficient quantum chemistry impurity solvers that work on the real-frequency axis, combined with a one-shot G_{0}W_{0} treatment of long-range interactions. We apply our full cell approach to bulk Si, two antiferromagnetic correlated insulators NiO and α-Fe_{2}O_{3}, and the paramagnetic correlated metal SrMoO_{3}, with impurities containing up to ten atoms and 124 orbitals. We find that spectral properties, magnetic moments, and two-particle spin correlation functions are obtained in good agreement with experiment. In addition, in the metal oxide insulators, the balanced treatment of correlations involving all orbitals in the cell leads to new insights into the orbital character around the insulating gap.
format	article
author	Tianyu Zhu Garnet Kin-Lic Chan
author_facet	Tianyu Zhu Garnet Kin-Lic Chan
author_sort	Tianyu Zhu
title	Ab Initio Full Cell GW+DMFT for Correlated Materials
title_short	Ab Initio Full Cell GW+DMFT for Correlated Materials
title_full	Ab Initio Full Cell GW+DMFT for Correlated Materials
title_fullStr	Ab Initio Full Cell GW+DMFT for Correlated Materials
title_full_unstemmed	Ab Initio Full Cell GW+DMFT for Correlated Materials
title_sort	ab initio full cell gw+dmft for correlated materials
publisher	American Physical Society
publishDate	2021
url	https://doaj.org/article/98ab7f43c7e4488bb3ccc27838989886
work_keys_str_mv	AT tianyuzhu abinitiofullcellgwdmftforcorrelatedmaterials AT garnetkinlicchan abinitiofullcellgwdmftforcorrelatedmaterials
_version_	1718378289137975296

Ab Initio Full Cell GW+DMFT for Correlated Materials

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