NQCDynamics. jl：一个求解凝聚相中非绝热量子经典分子动力学的Julia程序包
NQCDynamics.jl: A Julia Package for Nonadiabatic Quantum Classical Molecular Dynamics in the Condensed Phase
摘要：
准确、有效地模拟高维耗散系统中的非绝热和量子核效应是预测凝聚相化学动力学的关键。为了促进有效的开发，代码共享和吸收新开发的动态方法，重要的是软件实现可以很容易地访问和构建。使用Julia编程语言，我们开发了NQCDynamics. jl包，它为在凝聚相中执行半经典和混合量子-经典动力学的既定和新兴方法提供了一个框架。该代码提供了几个接口，现有的原子模拟框架，电子结构代码和机器学习表示。除了现有的方法之外，该软件包还为开发和部署新的动力学方法提供了基础设施，我们希望这将有利于凝聚相量子动力学领域的可重复性和代码共享。在这里，我们提出了我们的代码设计选择和特定的Julia编程功能，他们从中受益。我们进一步证明了该软件包在凝聚相化学动力学的两个例子上的能力：自旋玻色子模型的粒子数动力学，如各种各样的半经典和混合量子经典非绝热方法所描述的，以及H2在Ag（111）上的反应性散射，使用电子摩擦的分子动力学方法。总之，他们扩展了包的广泛范围，以研究有效的模型哈密顿和现实的原子系统。
英文摘要：
Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics in condensed phase. To facilitate effective development, code sharing and uptake of newly developed dynamics methods, it is important that software implementations can be easily accessed and built upon. Using the Julia programming language, we have developed the NQCDynamics.jl package which provides a framework for established and emerging methods for performing semiclassical and mixed quantum-classical dynamics in condensed phase. The code provides several interfaces to existing atomistic simulation frameworks, electronic structure codes, and machine learning representations. In addition to the existing methods, the package provides infrastructure for developing and deploying new dynamics methods which we hope will benefit reproducibility and code sharing in the field of condensed phase quantum dynamics. Herein, we present our code design choices and the specific Julia programming features from which they benefit. We further demonstrate the capabilities of the package on two examples of chemical dynamics in condensed phase: the population dynamics of the spin-boson model as described by a wide variety of semi-classical and mixed quantum-classical nonadiabatic methods and the reactive scattering of H2 on Ag(111) using the Molecular Dynamics with Electronic Friction method. Together, they exemplify the broad scope of the package to study effective model Hamiltonians and realistic atomistic systems.
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