Terahertz spectroscopy has proven to be a powerful tool for the study of condensed phase materials, opening research directions in a number of fields ranging from the pharmaceutical to semiconducting industries. Recent developments in terahertz technology have made this technique more accessible than ever before, and an increasing number of researchers are turning to terahertz spectroscopy for analysis and characterization of advanced materials. However, unlike mid-IR techniques, there do not exist any functional group specific transitions at terahertz frequencies, making the interpretation and assignment of terahertz spectral data more complex than complementary techniques. Through the aid of computational tools, incredible insights into the atomic-level dynamics occurring at terahertz frequencies have been uncovered, yet such highly accurate simulations require more care than traditional simulation methods in order to obtain such results. This review aims to highlight the recent advances in the computational assignment of terahertz spectral data, as well as showcasing common pitfalls to avoid, in order to demonstrate the utility of simulation methods for terahertz spectral assignment. Finally, cutting edge techniques and applications will be discussed, opening the door for future work in this exciting area of terahertz science.

中文翻译：

---

特邀评论：精确模拟固体太赫兹光谱的现代方法

太赫兹光谱已被证明是凝聚相材料研究的有力工具，为从制药到半导体行业的许多领域提供了开放的研究方向。太赫兹技术的最新发展使这种技术比以往任何时候都更容易获得，并且越来越多的研究人员转向太赫兹光谱学来分析和表征高级材料。但是，与中红外技术不同，在太赫兹频率上不存在任何特定于功能组的跃迁，这使得太赫兹光谱数据的解释和分配比互补技术更为复杂。借助计算工具，人们已经发现了太赫兹频率下发生的原子级动力学的惊人见解，然而，为了获得这样的结果，与传统的仿真方法相比，这种高度精确的仿真需要更多的注意。这篇综述旨在突出太赫兹频谱数据的计算分配的最新进展，并展示了避免的常见陷阱，以证明太赫兹频谱分配仿真方法的实用性。最后，将讨论最先进的技术和应用，为太赫兹科学这个令人兴奋的领域的未来工作打开大门。为了演示太赫兹频谱分配仿真方法的实用性。最后，将讨论最先进的技术和应用，为太赫兹科学这个令人兴奋的领域的未来工作打开大门。为了演示太赫兹频谱分配仿真方法的实用性。最后，将讨论最先进的技术和应用，为太赫兹科学这个令人兴奋的领域的未来工作打开大门。