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Density Function Theory: A Contemporary Perspective for the Non-Specialist

  • Chou, Hung-Lung
  • Rick, John
The relentless increase in the pace of technological advancement is driving the need for new materials, tailored to specific roles in previously unexplored niches. For instance, price constraints have created a need for non-platinum catalysts that are able to function in the extreme conditions of the fuel cell. Conventional chemical approaches to material development are often time consuming, highly labour intensive and thus expensive. In silico chemistry offers a potential route to material development and evaluation, without the need for protracted laboratory investigations. Of the in silico methods available, density function theory (DFT) offers the possibility of ab initio material development, completely free from the need of an initial laboratory study, thereby enabling new chemistries and materials to be explored at hugely reduced costs. However, there is currently only a limited conceptual understanding of DFT in the wider chemistry community, due largely to its highly computational nature being ultimately based on the Schrödinger equation, which means it is often not considered as a viable or accessible tool by many researchers, especially those for instance in the biological sciences. This brief review seeks to provide a clear introduction to DFT, along with the possibilities and limitations to using it as an investigational approach, especially for those readers who lack a specialist mathematical background. A conceptual overview is followed by a brief literature survey highlighting its current usage in a range of situations, particularly concerning surfaces and catalysts; finally some information is given, regarding its practical implementation, with the aim of bridging the conceptual divide, thus making DFT an investigative tool available to a broader range of investigators in the chemical, physical and biological sciences.
Select Volume / Issue:
Year:
2015
Type of Publication:
Article
Keywords:
Ab Initio; Catalysis; Density Function Theory; In Silico; Slab; Cluster; Model
Journal:
IJASM
Volume:
2
Number:
4
Pages:
123-131
Month:
July
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