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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Numerical tests on coupled oscillator models show that the local diabatic representation converges faster than the Born-Huang approach for strong vibronic couplings.
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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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Exponential convergence of the local diabatic representation for nonadiabatic models
Numerical tests on coupled oscillator models show that the local diabatic representation converges faster than the Born-Huang approach for strong vibronic couplings.