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.
and Mukamel, Shaul, year = 2023
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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.