A solver-independent constrained orbital optimization framework on the Stiefel manifold using RDMs, shown to lower energies and improve convergence for MP2, CASCI, and DMRG on LiF, H2O, and pyrazine.
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physics.chem-ph 2years
2026 2verdicts
UNVERDICTED 2representative citing papers
A reorganized Hartree-Fock framework imposes tunable orbital locality by pairing local degrees of freedom with local solution conditions, maintaining efficient SCF optimization and competitive reaction-energy accuracy.
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Constrained Optimization Algorithms for Orbital Optimization in Quantum Chemistry
A solver-independent constrained orbital optimization framework on the Stiefel manifold using RDMs, shown to lower energies and improve convergence for MP2, CASCI, and DMRG on LiF, H2O, and pyrazine.
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Approximating Hartree-Fock theory via an efficiently local reformulation
A reorganized Hartree-Fock framework imposes tunable orbital locality by pairing local degrees of freedom with local solution conditions, maintaining efficient SCF optimization and competitive reaction-energy accuracy.