ElVibRot-MPI：并行量子动力学与Scorpak算法的一般分子模拟
ElVibRot-MPI: parallel quantum dynamics with Smolyak algorithm for general molecular simulation
摘要：
本文介绍了一个基于Schwarak算法的通用分子模拟并行化量子动力学软件包。该程序没有哈密顿形式的限制，并提供了高度的灵活性的模拟设置，以适应不同的问题。利用稀疏网格公式，可以进行高精度的模拟，同时，令人印象深刻的并行效率。仿真能力可达数十个自由度。文中介绍了算法的实现和软件包的使用方法，并给出了典型算例和代码测试结果。
英文摘要：
A parallelized quantum dynamics package using the Smolyak algorithm for general molecular simulation is introduced in this work. The program has no limitation of the Hamiltonian form and provides high flexibility on the simulation setup to adapt to different problems. Taking advantage of the Smolyak sparse grids formula, the simulation could be performed with high accuracy, and in the meantime, impressive parallel efficiency. The capability of the simulation could be up to tens of degrees of freedom. The implementation of the algorithm and the package usage are introduced, followed by typical examples and code test results.
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。
