2022/11/02 by M. K. Horton, Horton, M. K.
Chemical Engineering · Decision Sciences · Materials Science · #Catalysis and Oxidation Reactions #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #scientometrics and bibliometrics research
paper · pdf · doi:10.48550/arxiv.2211.00893
openalex publication_date 2022/11/02 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.