Influential Functionals

TL;DR

This paper analyzes the most influential density functional approximations (DFAs) in the literature, aiming to guide newcomers by highlighting key publications that have shaped the development of exchange-correlation functionals in density functional theory.

Contribution

It provides a novel analysis identifying the most influential DFAs and publications, offering a curated reading list for new researchers in the field.

Findings

Identifies key influential functionals and publications in DFA development.

Highlights the historical impact of certain DFAs on subsequent research.

Provides a non-citation-based measure of influence for functional design.

Abstract

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.