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On the unphysical impact of complex absorbing potentials on the Hamiltonian and its remedy

机译:关于复杂吸收势对哈密顿量的非物理影响及其对策

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摘要

The introduction of complex absorbing potentials as numerical tools to stabilize or increase the efficiency of calculations based on wave-packet propagation or on eigenvalue problems has the drawback of causing a modification of the Hamilton operator of the problem.In this work the consequences of such a modification are analyzed and the corrections required in order to properly describe the original physical process are derived.As an example,the decay of excited molecular states is considered: it is shown that the standard time-independent expression for the decay spectrum loses its validity when a complex absorbing potential is introduced in the nuclear Hamilton operator of the problem.To remedy the situation,a new,very stable formula is derived and tested on relevant model studies.Numerical examples are discussed.
机译:引入复杂的吸收势作为稳定或提高基于波包传播或特征值问题的计算效率的数值工具的缺点是会引起问题的汉密尔顿算子的修改。例如,考虑了激发分子态的衰变:证明了当衰变谱在时间上不依赖于时间时,它的标准性就失去了有效性。为了解决这种情况,导出了一个新的非常稳定的公式,并在相关模型研究中对其进行了测试。

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