Hauptseminar Multiscale Simulations SS 2016/XCfunctionals DFT electronic properties DNA
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- Exchange-correlation functionals in density functional theory: electronic properties of DNA
- Maria Fyta
In this topic, various exchange-correlation functionals used within the density functional theory (DFT) approach will be examined. Attention will be given on van der Waals functionals and their accuracy and efficiency in DFT simulations. At a next step, the use of different functionals in simulating DNA and its electronic properties will be discussed.
- J Klimeš, A Michaelides, Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory, J. Chem. Phys. 137, 120901 (2012).