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.
Hartree--Fock Theory , booktitle =
2 Pith papers cite this work. Polarity classification is still indexing.
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Derivative-informed loss on the Grassmannian improves ML XC functional energy MAE by 66% on average versus energy/density supervision and cuts SCF iterations up to 50%.
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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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Derivative Informed Learning of Exchange-Correlation Functionals
Derivative-informed loss on the Grassmannian improves ML XC functional energy MAE by 66% on average versus energy/density supervision and cuts SCF iterations up to 50%.