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.
A derivation of the Obara-Saika vertical recurrence for Gaussian ERIs is obtained solely from differential relations among basis functions, producing a hierarchical organization of the recursion.
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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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A differential derivation of the Obara-Saika relation for Gaussian electron repulsion integrals
A derivation of the Obara-Saika vertical recurrence for Gaussian ERIs is obtained solely from differential relations among basis functions, producing a hierarchical organization of the recursion.