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Seniority-zero Linear Canonical Transformation Theory

physics.chem-ph · 2025-09-23 · unverdicted · novelty 5.0

SZ-LCT uses a BCH-expanded unitary transformation with a generator chosen to minimize non-seniority-zero Hamiltonian elements, achieving submilliHartree accuracy for strongly correlated electrons at O(N^8/n_c) scaling.

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  • Seniority-zero Linear Canonical Transformation Theory physics.chem-ph · 2025-09-23 · unverdicted · none · ref 80

    SZ-LCT uses a BCH-expanded unitary transformation with a generator chosen to minimize non-seniority-zero Hamiltonian elements, achieving submilliHartree accuracy for strongly correlated electrons at O(N^8/n_c) scaling.