| Autor: |
Quentin Marécat, Matthieu Saubanère |
| Jazyk: |
angličtina |
| Rok vydání: |
2023 |
| Předmět: |
|
| Zdroj: |
Computation, Vol 11, Iss 10, p 203 (2023) |
| Druh dokumentu: |
article |
| ISSN: |
2079-3197 |
| DOI: |
10.3390/computation11100203 |
| Popis: |
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 of the bath are constructed by performing a Singular Value Decomposition (SVD) on the impurity-environment part of the one-body reduced density matrix, as originally presented in Density Matrix Embedding Theory. Recently, the equivalence between the SVD protocol and the use of unitary transformation, the so-called Block-Householder transformation, has been established. We present a generalization of the Block-Householder transformation by introducing additional flexible parameters. The additional parameters are optimized such that the bath-orbitals fulfill physically motivated constraints. The efficiency of the approach is discussed and exemplified in the context of the half-filled Hubbard model in one-dimension. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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