Evolution of DFT studies in view of a scientometric perspective

Area of Science:

• Computational Chemistry
• Materials Science
• Quantum Mechanics

Background:

• Bibliometric analysis of Density Functional Theory (DFT) publications.
• Comprehensive review of 114,138 DFT-related publications.
• Analysis of DFT applications across six compound types and nine research topics.

Purpose of the Study:

• To quantify the role and growth of DFT in scientific literature.
• To identify trends in DFT application across different elements and research areas.
• To understand the prevalence of DFT calculations compared to experimental methods.

Main Methods:

• Bibliometric analysis of a large publication dataset.
• Sub-set analysis based on compound types and research topics.
• Compound analysis focusing on elemental composition in DFT studies.

Main Results:

• Hydrogen, carbon, nitrogen, and oxygen are most frequently studied using DFT.
• DFT is relatively more prevalent for rare gas elements, actinides, polonium, and some transition metals.
• Publication output in DFT literature doubles approximately every 5-6 years.

Conclusions:

• The volume of DFT literature shows consistent and significant growth.
• DFT is a rapidly expanding field in computational chemistry and materials science.
• Structure and energy calculations represent the dominant applications of DFT.