We review theoretical methods which can be used for the simulation of time-dependent electronic and nuclear dynamics of gas-phase molecules beyond the Born-Oppenheimer approximation. We concentrate on methods which allow for a description of extensive electronic excitation and ionization. Particular emphasis is placed on the extended multiconfiguration time-dependent Hartree-Fock (Ex-MCTDHF) method. We provide a derivation of the equations of motion of the Ex-MCTDHF method, and discuss its advantages and disadvantages over the methods based on the Born-Huang expansion.
CITATION STYLE
Lötstedt, E., Kato, T., & Yamanouchi, K. (2019). Methods for the simulation of coupled electronic and nuclear motion in molecules beyond the born-oppenheimer approximation. In Springer Series in Chemical Physics (Vol. 119, pp. 197–220). Springer New York LLC. https://doi.org/10.1007/978-3-030-05974-3_10
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