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arXiv 2307.02479physics.chem-phphysics.comp-phquant-ph

用于飞秒与阿秒物理和化学的耦合薛定谔方程高精度时间传播,附C++源代码

Very accurate time propagation of coupled Schrödinger equations for femto- and attosecond physics and chemistry, with C++ source code

Janek Kozicki

AI总结:

本文提出了一种用于耦合薛定谔方程的半全局时间传播算法的高精度C++实现,适用于飞秒和阿秒激光脉冲激发下的分子过程及非线性问题,并通过基准测试证明其比全局Chebyshev传播子更快、更准确。

摘要:

在本文中,我提出了一种针对具有时间相关哈密顿量的耦合薛定谔方程系统的半全局时间传播算法的非常快速且高精度(最高可达33位小数)的C++实现。它可用于描述分子系统在飞秒和阿秒激光脉冲激发后的时间相关过程。它同样适用于任意用户提供的哈密顿量,并可用于非线性问题。本文简要介绍了半全局算法,描述了C++实现,并展示了五个示例模拟。随附的C++源代码包已包含在内。高精度基准测试(long double和float128)显示了估算的计算成本。结果表明,所提出的方法比全局Chebyshev传播子更快、更准确。

英文摘要:

In this article, I present a very fast and high-precision (up to 33 decimal places) C++ implementation of the semi-global time propagation algorithm for a system of coupled Schrödinger equations with a time-dependent Hamiltonian. It can be used to describe time-dependent processes in molecular systems after excitation by femto- and attosecond laser pulses. It also works with an arbitrary user supplied Hamiltonian and can be used for nonlinear problems. The semi-global algorithm is briefly presented, the C++ implementation is described and five sample simulations are shown. The accompanying C++ source code package is included. The high precision benchmark (long double and float128) shows the estimated calculation costs. The presented method turns out to be faster and more accurate than the global Chebyshev propagator.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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