Converged quantum dynamics with modified Shepard interpolation and Gaussian wave packets
Converged quantum dynamics with modified Shepard interpolation and Gaussian wave packets
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DOI：
10.1016/j.cplett.2010.02.068
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发表时间：
2010-04-09
影响因子：
2.8
通讯作者：
Worth, Graham A.
中科院分区：
文献类型：
--
作者：
Frankcombe, Terry J.;Collins, Michael A.;Worth, Graham A.
提出了一种将势能面修正Shepard插值与时变量子动力学计算相结合的混合方法。由固定宽度高斯函数组成的波包的传播允许量子动力学结果与少量量子轨迹之间的一对一映射，允许电子结构理论计算优先在动力学重要区域进行。该方法是为量子动力学从头计算结果的可证明收敛性而设计的。以NOCl的光解为实验用例。(C) 2010 Elsevier b.v.保留所有权利。
A new hybrid method is presented in which modified Shepard interpolation of a potential energy surface is combined with time-dependent quantum dynamics calculations. The propagation of a wave packet composed of fixed-width Gaussian functions allows a one-to-one mapping between the quantum dynamics results and a small number of quantum trajectories, allowing electronic structure theory calculations to be performed preferentially in dynamically-important regions. The method is designed for demonstrable convergence of the quantum dynamics results from ab initio calculations. The photodissociation of NOCl is used as a test case. (C) 2010 Elsevier B. V. All rights reserved.