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physics.chem-ph2019★ 27 cited
Efficient geometric integrators for nonadiabatic quantum dynamics. II. The diabatic representation
Julien Roulet, Seonghoon Choi, Jiří Vaníček
Exact nonadiabatic quantum evolution preserves many geometric properties of the molecular Hilbert space. In a companion paper [S. Choi and J. Van\'ıček, 2019], we presented numeric…
physics.chem-ph2019★ 25 cited
Efficient geometric integrators for nonadiabatic quantum dynamics. I. The adiabatic representation
Seonghoon Choi, Jiří Vaníček
Geometric integrators of the Schrödinger equation conserve exactly many invariants of the exact solution. Among these integrators, the split-operator algorithm is explicit and easy…