# Combining Density Functional Theory and Green's Function Theory: Range-Separated, Nonlocal, Dynamic, and Orbital-Dependent Hybrid Functional.

@article{Kananenka2017CombiningDF, title={Combining Density Functional Theory and Green's Function Theory: Range-Separated, Nonlocal, Dynamic, and Orbital-Dependent Hybrid Functional.}, author={Alexei A. Kananenka and Dominika Zgid}, journal={Journal of chemical theory and computation}, year={2017}, volume={13 11}, pages={ 5317-5331 } }

We present a rigorous framework which combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short- and long-range components. Short-range contribution to the total energy and exchange-correlation potential is provided by a density functional approximation, while the long-range contribution is calculated using an explicit many-body Green's function method. Such a hybrid results in a nonlocal, dynamic, and…

## 9 Citations

### Coupled Cluster as an impurity solver for Green's function embedding methods.

- PhysicsJournal of chemical theory and computation
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The one-particle Green's function from the coupled cluster (CC) wave function is constructed based on a non-hermitian Lanczos algorithm and observes an excellent agreement with the full configuration interaction (FCI) technique, both for the self-energy and spectral function.

### Range‐separated multiconfigurational density functional theory methods

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Range‐separated multiconfigurational density functional theory (RS MC‐DFT) rigorously combines density functional (DFT) and wavefunction (WFT) theories. This is achieved by partitioning of the…

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- Computer ScienceJournal of chemical theory and computation
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It is concluded that increasing the rank of GFCC solver is necessary to be able to enlarge impurity problems and achieve a reliable accuracy and natural orbitals from weakly correlated perturbative methods are better suited than symmetrized atomic orbitals when the total energy of the system is the target quantity.

### Spin-Unrestricted Self-Energy Embedding Theory.

- Computer ScienceThe journal of physical chemistry letters
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It is shown that USEET results agree very well with common quantum chemistry methods while avoiding typical bottlenecks present in these methods.

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- Computer ScienceJournal of chemical theory and computation
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This work presents a material-specific Gaussian basis optimization scheme for solids, which simultaneously minimizes the total energy of the system and optimizes the band energies when compared to the reference plane wave calculation while taking care of the overlap matrix condition number.

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- PhysicsPhysical Review B
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We present momentum-resolved spectral functions and band gaps from bare and self-consistent second order perturbation theory for insulating periodic solids. We establish that, for systems with large…

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- ChemistryChemical reviews
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We review state-of-the-art electronic structure methods based both on wave function theory (WFT) and density functional theory (DFT). Strengths and limitations of both the wave function and density…

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