Imaginary-time evolution in coupled-cluster theory reaches standard amplitude solutions when they exist but supplies additional regularization information via minima of a newly defined energy variance.
Roos, Peter R
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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.
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.
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.
Fermion mappings combined with Z2 tapering and frozen-core approximations reduce qubit counts by up to 50%, gate counts by up to 27.5x, and Pauli strings by up to 2.75x for VQE on small molecules.
citing papers explorer
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Coupled-Cluster Imaginary-Time Evolution and the Coupled-Cluster Energy Variance
Imaginary-time evolution in coupled-cluster theory reaches standard amplitude solutions when they exist but supplies additional regularization information via minima of a newly defined energy variance.
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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.
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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.
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Resource Estimation for VQE on Small Molecules: Impact of Fermion Mappings and Hamiltonian Reductions
Fermion mappings combined with Z2 tapering and frozen-core approximations reduce qubit counts by up to 50%, gate counts by up to 27.5x, and Pauli strings by up to 2.75x for VQE on small molecules.