Correlated pair ansatz with a binary tree structure

Dutta, Rishab; Gao, Fei; Khamoshi, Armin; Henderson, Thomas M.; Scuseria, Gustavo E.

doi:10.1063/5.0185375

Correlated pair ansatz with a binary tree structure

Journal Article · Wed Feb 28 23:00:00 EST 2024 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0185375· OSTI ID:2349223

^[1]; Gao, Fei ^[2]; Khamoshi, Armin ^[2]; ^[2]; ^[2]

Rice University, Houston, TX (United States); Rice University
Rice University, Houston, TX (United States)

We develop an efficient algorithm to implement the recently introduced binary tree state (BTS) ansatz on a classical computer. BTS allows a simple approximation to permanents arising from the computationally intractable antisymmetric product of interacting geminals and respects size-consistency. We show how to compute BTS overlap and reduced density matrices efficiently. We also explore two routes for developing correlated BTS approaches: Jastrow coupled cluster on BTS and linear combinations of BT states. Here, the resulting methods show great promise in benchmark applications to the reduced Bardeen–Cooper–Schrieffer Hamiltonian and the one-dimensional XXZ Heisenberg Hamiltonian.

View Accepted Manuscript (DOE)

Research Organization:: Rice University, Houston, TX (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001474; SC0001474

OSTI ID:: 2349223

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 8 Vol. 160; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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