LAND-map, a linearized approach to nonadiabatic dynamics using the mapping formalism
LAND-map, a linearized approach to nonadiabatic dynamics using the mapping formalism
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DOI：
10.1063/1.1896948
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发表时间：
2005-05-15
影响因子：
4.4
通讯作者：
Coker, DF
中科院分区：
文献类型：
--
作者：
Bonella, S;Coker, DF
我们提出了一种计算具有相关非绝热效应的系统的量子时间相关函数的新方法。该方法涉及到用非绝热映射哈密顿形式表示的时间相关函数的全量子路径积分表达式的部分线性化。我们的分析给出了一种算法，它在数值上既有效又准确，正如我们在自旋玻色子模型的测试计算中所证明的那样，我们发现结果与精确计算非常吻合。我们的新方法的准确性可与在相对广泛的模型参数范围内使用其他近似方法进行的计算相媲美。然而，与大多数替代方案相比，我们的方法收敛速度相对较快。这些发现对于将新方法应用于研究实际的凝聚态非绝热模型问题是非常鼓舞人心的。(c) 2005年美国物理研究所。
We present a new approach for calculating quantum time correlation functions for systems whose dynamics exhibits relevant nonadiabatic effects. The method involves partial linearization of the full quantum path-integral expression for the time correlation function written in the nonadiabatic mapping Hamiltonian formalism. Our analysis gives an algorithm which is both numerically efficient and accurate as we demonstrate in test calculations on the spin-boson model where we find results in good agreement with exact calculations. The accuracy of our new approach is comparable to that of calculations performed using other approximate methods over a relatively broad range of model parameters. However, our method converges relatively quickly when compared with most alternative schemes. These findings are very encouraging in view of the application of the new method for studying realistic nonadiabatic model problems in the condensed phase. (c) 2005 American Institute of Physics.