Reducing our overwhelming dependence on fossil fuels requires groundbreaking innovations in increasing our efficiency in energy consumption for current technologies and moving towards renewable energy sources. Thermoelectric materials can help in achieving both goals. Moreover, because of recent advances in high-performance computing, researchers more increasingly rely on computational methods in discovering new thermoelectric materials with economically feasible performance. In this article, significant thermoelectric materials discovered through these computational methods are systematically reviewed. Furthermore, the primary computational tools that aid the design of the next-generation thermoelectric materials are introduced and discussed. These techniques include various levels of density functional theory, electronic transport simulations, and phonon calculations.

中文翻译：

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通过计算方法回顾热电材料的最新进展

减少对矿物燃料的压倒性需求，需要突破性的创新，以提高我们当前技术的能源消耗效率，并转向可再生能源。热电材料可以帮助实现这两个目标。此外，由于高性能计算的最新进展，研究人员越来越依赖于计算方法来发现具有经济可行性的新型热电材料。在本文中，系统地回顾了通过这些计算方法发现的重要热电材料。此外，介绍和讨论了有助于下一代热电材料设计的主要计算工具。这些技术包括各种级别的密度泛函理论，电子传输模拟，