Evolution of DFT studies in view of a scientometric perspective.

Robin Haunschild,Andreas Barth,Werner Marx

doi:10.1186/s13321-016-0166-y

Abstract

BackgroundThis bibliometric study aims to analyze the publications in which density functional theory (DFT) plays a major role. The bibliometric analysis is performed on the full publication volume of 114,138 publications as well as sub-sets defined in terms of six different types of compounds and nine different research topics. Also, a compound analysis is presented that shows how many compounds with specific elements are known to be calculated with DFT. This analysis is done for each element from hydrogen to nobelium.ResultsWe find that hydrogen, carbon, nitrogen, and oxygen occur most often in compounds calculated with DFT in terms of absolute numbers, but a relative perspective shows that DFT calculations were performed rather often in comparison with experiments for rare gas elements, many actinides, some transition metals, and polonium.ConclusionsThe annual publication volume of DFT literature continues to grow steadily. The number of publications doubles approximately every 5–6 years while a doubling of publication volume every 11 years is observed for the CAplus database (14 years if patents are excluded). Calculations of the structure and energy of compounds dominate the DFT literature.

Highlights

This bibliometric study aims to analyze the publications in which density functional theory (DFT) plays a major role
There is considerable interest in the evolution of the annual publication volume in the field of DFT [56, 57], no detailed bibliometric study was published about DFT publications so far
37.2 % of the substance-related DFT literature is concerned with compounds build from these four elements. 81.6 % of the substance-related DFT literature is covered when broader compound groups are considered

Summary

Introduction

This bibliometric study aims to analyze the publications in which density functional theory (DFT) plays a major role. A compound analysis is presented that shows how many compounds with specific elements are known to be calculated with DFT. This analysis is done for each element from hydrogen to nobelium. Kohn–Shambased DFT calculates the energy of a non-interacting reference system and approximates the difference to the real system using the exchange and correlation functionals. More accurate calculations became possible with the development of Haunschild et al J Cheminform (2016) 8:52 and compounds computed with DFT, but a quantitative overview can only be obtained using bibliometric methods.

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Discussion

Conclusion