Abstract
The properties of many materials at the atomic scale depend on the electronic structure, which requires a quantum mechanical treatment. The most widely used approach to make such a treatment feasible is density functional theory (DFT), the advances in which were presented and discussed during the DFT conference in Debrecen. Some of these issues are presented in this Special Issue.
Highlights
The 16th International Conference on Density Functional Theory and its Applications belonged to the series of biennial meetings, which had taken place in Paris (1995), Vienna (1997), Rome (1999), Madrid (2001), Brussels (2003), Geneva (2005), Amsterdam (2007), Lyon (2009), Athens (2011) and Durham (2013)
Used several methods compute ionization potentials (IPs) and electron to this Special Issue, which we briefly summarizetohere: affinities (EAs), which are required for modeling organic solar cells
These papers clearly illustrate the importance of density functional theory (DFT) for a fundamental understanding of the electronic structure of many materials
Summary
The 16th International Conference on Density Functional Theory and its Applications belonged to the series of biennial meetings, which had taken place in Paris (1995), Vienna (1997), Rome (1999), Madrid (2001), Brussels (2003), Geneva (2005), Amsterdam (2007), Lyon (2009), Athens (2011) and Durham (2013). Conference was held in Debrecen, the second largest town of Hungary (Figure 1) In this context, it is appropriate to mention that Hungary has a long tradition in DFT. It is appropriate to mention that Hungary has a long tradition in DFT The preliminaries of this theory go back, among others, to Gombás and his work [1]. One member of his notable school was Gáspár, who established this research field in Debrecen. Nobel Prize winner Walter Kohn was the keynote speaker at many DFT meetings. He could not participate in the Debrecen conference.
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