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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Tree tensor network states combined with DMRG allow accurate full-dimensional computations of thousands of vibrational eigenstates for molecules ranging from small benchmarks to 33-dimensional protonated water clusters.
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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.
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Accurate, full-dimensional computations of thousands of complex vibrational eigenstates with tree tensor network states
Tree tensor network states combined with DMRG allow accurate full-dimensional computations of thousands of vibrational eigenstates for molecules ranging from small benchmarks to 33-dimensional protonated water clusters.