The quantum trajectory‐guided adaptive Gaussian methodology in the Libra software package
The quantum trajectory‐guided adaptive Gaussian methodology in the Libra software package
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DOI：
10.1002/qua.27078
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发表时间：
2022-12
影响因子：
2.2
通讯作者：
Matthew Dutra;Sophya Garashchuk;A. Akimov
中科院分区：
文献类型：
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作者：
Matthew Dutra;Sophya Garashchuk;A. Akimov
在本文中，我们报告了在模块化开源 Libra 包中用于量子动力学计算的量子轨迹引导自适应高斯（QTAG）方法的实现。 QTAG 方法基于量子轨迹引导的自适应高斯基的波函数表示，并且被推广到多个耦合表面上的时间传播，以适用于模拟非绝热动力学。势矩阵元素在势能表面的局部谐波或括号平均（线性）近似内进行评估，后者是更实用的选择。针对 Holstein 和 Tully 模型演示并讨论了 QTAG 方法的性能，这些模型是非绝热动力学领域方法开发的标准基准。托管文件 main.tex 位于 https://authorea.com/users/513616/articles/589728-the-quantumtrajectory-quided-adaptive-gaussian-methodology-in-the-libra-software-package
In this account we report an implementation of the quantum trajectory-guided adaptive Gaussian (QTAG) method in a modular open-source Libra package for quantum dynamics calculations. The QTAG method is based on a representation of wavefunctions in terms of a quantum trajectory-guided adaptable Gaussians basis and is generalized for time-propagation on multiple coupled surfaces to be applicable to model nonadiabatic dynamics. The potential matrix elements are evaluated within either the local harmonic or bra-ket-average (linear) approximations to the potential energy surfaces, the latter being a more practical option. Performance of the QTAG method is demonstrated and discussed for the Holstein and Tully models, which are the standard benchmarks for method development in the area of nonadiabatic dynamics. Hosted file main.tex available at https://authorea.com/users/513616/articles/589728-the-quantumtrajectory-quided-adaptive-gaussian-methodology-in-the-libra-software-package