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Cedric Weber
King's College of London
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We present a quantum embedding methodology to resolve the Anderson impurity model in the context of dynamical mean-field theory, based on an extended exact diagonalization method. Our method provides a maximally localized quantum impurity model, where the non-local components of the correlation potential remain minimal. This comes at a large benefit, as the environment used in the quantum embedding approach is described by propagating correlated electrons and hence offers an exponentially increasing number of degrees of freedom for the embedding mapping, in contrast to traditional free-electron representation where the scaling is linear. We report that quantum impurity models with as few as 3 bath sites can reproduce both the Mott transition and the Kondo physics, thus opening a more accessible route to the description of time-dependent phenomena. Finally, we obtain excellent agreement for dynamical magnetic susceptibilities, poising this approach as a candidate to describe 2-particle excitations such as excitons in correlated systems. We expect that our approach will be highly beneficial for the implementation of embedding algorithms on quantum computers, as it allows for a fine description of the correlation in materials with a reduced number of required qubits.
Keywords
Anderson impurity model, dynamical mean-field theory, quantum embedding
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There is NO Competing Interest.
This is a list of supplementary files associated with this preprint. Click to download.
- MLDESI.pdf
Supplementary Information for "Maximally Localized Dynamical Quantum Embedding for Solving Many-Body Correlated Systems"
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See the published version of this preprint at Nature Computational Science.
This is a preprint, a preliminary version of a manuscript that has not completed peer review at a journal. Research Square does not conduct peer review prior to posting preprints. The posting of a preprint on this server should not be interpreted as an endorsement of its validity or suitability for dissemination as established information or for guiding clinical practice.
Learn more about In Review
Article
Cedric Weber
King's College of London
Corresponding Author
Badges
Prescreen
This manuscript passed our Prescreen assessment
Complete author information
Appropriate declaration statements
Potential risks to human health
Prescreen
Peer Review Timeline
CURRENT STATUS: Published
View the published article at Nature Computational Science.
Version 1
Posted 25 Sep, 2020
Metrics
Comments: 0
PDF Downloads: ...
HTML Views: ...
Subject Areas
Soft Condensed-matter Physics
License:
This work is licensed under a CC BY 4.0 License. Read Full License
View the published article at Nature Computational Science.
We present a quantum embedding methodology to resolve the Anderson impurity model in the context of dynamical mean-field theory, based on an extended exact diagonalization method. Our method provides a maximally localized quantum impurity model, where the non-local components of the correlation potential remain minimal. This comes at a large benefit, as the environment used in the quantum embedding approach is described by propagating correlated electrons and hence offers an exponentially increasing number of degrees of freedom for the embedding mapping, in contrast to traditional free-electron representation where the scaling is linear. We report that quantum impurity models with as few as 3 bath sites can reproduce both the Mott transition and the Kondo physics, thus opening a more accessible route to the description of time-dependent phenomena. Finally, we obtain excellent agreement for dynamical magnetic susceptibilities, poising this approach as a candidate to describe 2-particle excitations such as excitons in correlated systems. We expect that our approach will be highly beneficial for the implementation of embedding algorithms on quantum computers, as it allows for a fine description of the correlation in materials with a reduced number of required qubits.
Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
There is NO Competing Interest.
This is a list of supplementary files associated with this preprint. Click to download.
- MLDESI.pdf
Supplementary Information for "Maximally Localized Dynamical Quantum Embedding for Solving Many-Body Correlated Systems"
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