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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Nonadiabatic renormalization group produces nested fiber bundle structures and shared-leg tensor networks for strongly coupled multiscale quantum systems, shown on interacting boson models and ab initio quantum chemistry.
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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Nonadiabatic Renormalization Group for Strongly Coupled Multiscale Quantum Systems
Nonadiabatic renormalization group produces nested fiber bundle structures and shared-leg tensor networks for strongly coupled multiscale quantum systems, shown on interacting boson models and ab initio quantum chemistry.
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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.