SZ-QCT relaxes the small-generator limit of prior seniority-zero methods by retaining approximate four-body operators, yielding sub-millihartree accuracy for strongly correlated systems at O(N^8) scaling.
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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.
Electronic excitations in SrCu2(BO3)2 include d-d transitions at 1.8-2.4 eV and charge-transfer onsets at 1.2-1.6 eV, matching quantum chemistry and DFT+U calculations.
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Seniority-zero Quadratic Canonical Transformation Theory
SZ-QCT relaxes the small-generator limit of prior seniority-zero methods by retaining approximate four-body operators, yielding sub-millihartree accuracy for strongly correlated systems at O(N^8) scaling.
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Seniority-zero Linear Canonical Transformation Theory
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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Electronic excitations in the Shastry-Sutherland compound SrCu$_2$(BO$_3$)$_2$
Electronic excitations in SrCu2(BO3)2 include d-d transitions at 1.8-2.4 eV and charge-transfer onsets at 1.2-1.6 eV, matching quantum chemistry and DFT+U calculations.