Monte Carlo methods in the manifold of Hartree–Fock–Bogoliubov wave functions

We explore the possibility of implementing random walks in the manifold of Hartree–Fock–Bogoliubov wave functions. The goal is to extend state-of-the-art quantum Monte Carlo approaches, in particular the constrained-path auxiliary-field quantum Monte Carlo technique, to systems where finite pairing...

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Veröffentlicht in:The Journal of chemical physics 2024-10, Vol.161 (13)
Hauptverfasser: Vitali, Ettore, Rosenberg, Peter, Zhang, Shiwei
Format: Artikel
Sprache:eng
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Zusammenfassung:We explore the possibility of implementing random walks in the manifold of Hartree–Fock–Bogoliubov wave functions. The goal is to extend state-of-the-art quantum Monte Carlo approaches, in particular the constrained-path auxiliary-field quantum Monte Carlo technique, to systems where finite pairing order parameters or complex pairing mechanisms, e.g., Fulde–Ferrell–Larkin–Ovchinnikov pairing or triplet pairing, may be expected. Leveraging the flexibility to define a vacuum state tailored to the physical problem, we discuss a method to use imaginary-time evolution of Hartree–Fock–Bogoliubov states to compute ground state correlations, extending beyond situations spanned by current formalisms. Illustrative examples are provided.
ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/5.0228450