COO co-optimizes orbitals with TrimCI to absorb many-body correlations into the basis, cutting determinant count by orders of magnitude for iron-sulfur clusters versus localized bases or DMRG.
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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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Absorbing Many-Body Correlations into Core-Optimized Orbitals
COO co-optimizes orbitals with TrimCI to absorb many-body correlations into the basis, cutting determinant count by orders of magnitude for iron-sulfur clusters versus localized bases or DMRG.
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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.