Quentin Marécat
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View article: Variational minimization scheme for the one-particle reduced density matrix functional theory in the ensemble N-representability domain
Variational minimization scheme for the one-particle reduced density matrix functional theory in the ensemble N-representability domain Open
The one-particle reduced density-matrix (1-RDM) functional theory is a promising alternative to density-functional theory (DFT) that uses the 1-RDM rather than the electronic density as a basic variable. However, long-standing challenges s…
View article: Unitary transformations within density matrix embedding approaches: A perspective on the self-consistent scheme for electronic structure calculation
Unitary transformations within density matrix embedding approaches: A perspective on the self-consistent scheme for electronic structure calculation Open
In this work, we introduce an original self-consistent scheme based on the\none-body reduced density matrix ($\\gamma$) formalism. A significant feature of\nthis methodology is the utilization of an optimal unitary transformation of the\nH…
View article: A Versatile Unitary Transformation Framework for an Optimal Bath Construction in Density-Matrix Based Quantum Embedding Approaches
A Versatile Unitary Transformation Framework for an Optimal Bath Construction in Density-Matrix Based Quantum Embedding Approaches Open
The performance of embedding methods is directly tied to the quality of the bath orbital construction. In this paper, we develop a versatile framework, enabling the investigation of the optimal construction of the orbitals of the bath. As …
View article: A versatile unitary transformation framework for an optimal bath construction in density-matrix based quantum embedding approaches
A versatile unitary transformation framework for an optimal bath construction in density-matrix based quantum embedding approaches Open
The performance of embedding methods is directly tied to the quality of the bath orbitals construction. In this paper, we develop a versatile framework, enabling the investigation of the optimal construction of the orbitals of the bath. As…
View article: Recursive relations and quantum eigensolver algorithms within modified Schrieffer-Wolff transformations for the Hubbard dimer
Recursive relations and quantum eigensolver algorithms within modified Schrieffer-Wolff transformations for the Hubbard dimer Open
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View article: Recursive relations and quantum eigensolver algorithms within modified Schrieffer--Wolff transformations for the Hubbard dimer
Recursive relations and quantum eigensolver algorithms within modified Schrieffer--Wolff transformations for the Hubbard dimer Open
We derive recursive relations for the Schrieffer--Wolff (SW) transformation applied to the half-filled Hubbard dimer. While the standard SW transformation is set to block-diagonalize the transformed Hamiltonian solely at the first order of…