WavePacket：用于数值量子动力学的Matlab包。III：量子经典模拟和表面跳跃轨迹
WavePacket: A Matlab package for numerical quantum dynamics. III: Quantum-classical simulations and surface hopping trajectories
摘要：
WavePacket是一个用于量子动力学数值模拟的开源程序包。在之前的第一部分[Comp. Phys. Comm. 213，223-234（2017）]和第二部分[Comp. Phys. Comm. 228，229-244（2018）]的基础上，分别处理封闭和开放系统的量子动力学，本第三部分为WavePacket增加了完全经典和混合量子经典传播。在这些模拟中，经典的相空间密度是通过遵循（非绝热或绝热）势能面的轨迹来采样的。在这些表面的（真正的或避免的）交叉点附近，轨迹可以在表面之间切换。为了模拟这些过渡，已经实现了两类随机算法：（1）J. C。Tully最少开关表面跳变和（2）基于Landau-Zener的单开关表面跳变。后者提供了仅基于绝热能隙的优点，因此不再需要非绝热耦合信息。目前的工作描述了MATLAB版本的WavePacket 6.0.2，它本质上是以前版本的面向对象重写，允许在平等的基础上执行完全经典，量子经典和量子力学模拟，即，对于由相同WavePacket输入描述的相同物理系统。该软件包在Sourceforge平台上托管和进一步开发，该平台还提供了大量的维基文档以及许多动画演示示例。
英文摘要：
WavePacket is an open-source program package for numerical simulations in quantum dynamics. Building on the previous Part I [Comp. Phys. Comm. 213, 223-234 (2017)] and Part II [Comp. Phys. Comm. 228, 229-244 (2018)] which dealt with quantum dynamics of closed and open systems, respectively, the present Part III adds fully classical and mixed quantum-classical propagations to WavePacket. In those simulations classical phase-space densities are sampled by trajectories which follow (diabatic or adiabatic) potential energy surfaces. In the vicinity of (genuine or avoided) intersections of those surfaces trajectories may switch between surfaces. To model these transitions, two classes of stochastic algorithms have been implemented: (1) J. C. Tully's fewest switches surface hopping and (2) Landau-Zener based single switch surface hopping. The latter one offers the advantage of being based on adiabatic energy gaps only, thus not requiring non-adiabatic coupling information any more. The present work describes the MATLAB version of WavePacket 6.0.2 which is essentially an object-oriented rewrite of previous versions, allowing to perform fully classical, quantum-classical and quantum-mechanical simulations on an equal footing, i.e., for the same physical system described by the same WavePacket input. The software package is hosted and further developed at the Sourceforge platform, where also extensive Wiki-documentation as well as numerous worked-out demonstration examples with animated graphics are available.
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。
