Methods for the Simulation of Coupled Electronic and Nuclear Motion in Molecules Beyond the Born-Oppenheimer Approximation
Methods for the Simulation of Coupled Electronic and Nuclear Motion in Molecules Beyond the Born-Oppenheimer Approximation
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DOI：
10.1007/978-3-030-05974-3_10
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发表时间：
2019
期刊：
影响因子：
--
通讯作者：
E. Lötstedt;T. Kato;K. Yamanouchi
中科院分区：
文献类型：
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作者：
E. Lötstedt;T. Kato;K. Yamanouchi
本文综述了Born-Oppenheimer近似下气相分子含时电子和核动力学的理论模拟方法。我们集中在方法，允许广泛的电子激发和电离的描述。特别强调的是放在扩展的多组态时间相关的Hartree-Fock（前MCTDHF）方法。我们提供了一个推导的运动方程的Ex-MCTDHF方法，并讨论了它的优点和缺点的方法的基础上Born-Huang展开。
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.