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

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 of today, in state-of-the-art embedding methods, the orbitals...

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Bibliographic Details
Main Authors: Quentin Marécat, Matthieu Saubanère
Format: Article
Language:English
Published: MDPI AG 2023-10-01
Series:Computation
Subjects:
one-body reduced density matrix functional embedding
effective Hamiltonian
Hubbard model
unitary transformation
divide-and-conquer algorithm
density matrix embedding theory
Online Access:https://www.mdpi.com/2079-3197/11/10/203

Internet

https://www.mdpi.com/2079-3197/11/10/203

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