论文标题
有影响力的功能
Influential Functionals
论文作者
论文摘要
了解密度函数近似值（DFA）或交换相关功能的近似值可能令人生畏。密度功能理论现在是实践化学家或材料科学家的主要模拟工具之一，其准确性依赖于适当的DFA选择。在过去的几十年中，已经进行了广泛的研究工作，以找到更好的DFA，现在有大量的文献可以阅读，因为有人第一次学习DFAS。在这份简短的报告中，我分享了一项分析，表明哪些功能和出版物是最有影响力的，作为对该领域的新科学家的潜在阅读清单。在这里，“有影响力的”被定义为“可能已经告知了另一个功能的设计”，而不仅仅是引用数量的量度，或者该功能已用于实际应用。该分析并未宣称已完成。
Learning about density functional approximations (DFAs), or approximations for the exchange-correlation functional, can be intimidating. Density Functional Theory is now one of the primary simulation tools for the practicing chemist or materials scientist, and its accuracy relies upon an appropriate choice of DFA. Over the past decades, there has been extensive research effort to find better DFAs, and there is now a large body of literature to read through for someone learning about DFAs for the first time. In this brief report, I share an analysis that suggests which functionals and publications have been the most influential, as a potential reading list to new scientists in this area. Here, "influential" is defined as "likely to have informed the design of another functional," and not simply a measure of number of citations, or how much that functional has been used for practical applications. This analysis is not claimed to be complete.
