ZAPT2 frozen natural orbitals reduce virtual space for systematic convergence of open-shell T1-S0 gaps in CASCI and iQCC quantum eigensolvers, demonstrated on H2O2, O2, CH2 and Ir(ppy)3.
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A quantum algorithm for rovibrational Hamiltonian simulation on fault-tolerant quantum computers using hybrid DVR and Walsh-Hadamard QROM, claiming exponential resource savings over prior quantum and classical methods.
Quantum algorithm finds eigenvalues of parameterized matrix families by minimizing singular values and applies it to Schrödinger equation collocation with O(sqrt(N)) scaling.
Chemical properties and symmetries, not variational energy, should guide UHF trial selection for ph-AFQMC on iron-sulfur clusters, yielding accurate energies despite suboptimal sampling and bias compensation.
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Open-shell frozen natural orbital approach for quantum eigensolvers
ZAPT2 frozen natural orbitals reduce virtual space for systematic convergence of open-shell T1-S0 gaps in CASCI and iQCC quantum eigensolvers, demonstrated on H2O2, O2, CH2 and Ir(ppy)3.
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Simulating high-accuracy nuclear motion Hamiltonians using discrete variable representation and Walsh-Hadamard QROM on fault-tolerant quantum computers
A quantum algorithm for rovibrational Hamiltonian simulation on fault-tolerant quantum computers using hybrid DVR and Walsh-Hadamard QROM, claiming exponential resource savings over prior quantum and classical methods.
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Quantum algorithm for solving generalized eigenvalue problems with application to the Schr\"odinger equation
Quantum algorithm finds eigenvalues of parameterized matrix families by minimizing singular values and applies it to Schrödinger equation collocation with O(sqrt(N)) scaling.
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Selecting optimal unrestricted Hartree-Fock trial wavefunctions for phaseless auxiliary-field quantum Monte Carlo: Accuracy and limitations in modeling three iron-sulfur clusters
Chemical properties and symmetries, not variational energy, should guide UHF trial selection for ph-AFQMC on iron-sulfur clusters, yielding accurate energies despite suboptimal sampling and bias compensation.