A versatile unitary transformation framework for an optimal bath construction in density-matrix based quantum embedding approaches
| Autor: | Marécat, Quentin, Saubanère, Matthieu |
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| Rok vydání: | 2023 |
| Předmět: | |
| Druh dokumentu: | Working Paper |
| DOI: | 10.3390/computation11100203 |
| Popis: | 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 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 1RDM, as originally presented in Density Matrix Embedding Theory (DMET). 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 constrains. The efficiency of the approach is discussed and exemplified in the context of the half-filled Hubbard model in one-dimension. Comment: 11 pages, 9 figures |
| Databáze: | arXiv |
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