论文标题
透视图：用于光谱和化学反应动力学应用的非规定力场
Perspective: Non-conventional Force Fields for Applications in Spectroscopy and Chemical Reaction Dynamics
论文作者
论文摘要
鉴于应用于计算振动光谱和反应性分子动力学模拟，讨论了经验力场的扩展和改进。特别的重点是定量研究，这些研究与实验接触并提供互补信息，以使分子级别对气相和溶液中的过程的理解。方法范围从包括多极电荷分布到再现基于神经网络的机器学习能量功能的内核。
Extensions and improvements of empirical force fields are discussed in view of applications to computational vibrational spectroscopy and reactive molecular dynamics simulations. Particular focus is on quantitative studies which make contact with experiments and provide complementary information for a molecular-level understanding of processes in the gas phase and in solution. Methods range from including multipolar charge distributions to reproducing kernel Hilbert space approaches and machine learned energy functions based on neural networks.
