Hauptseminar Multiscale Simulations SS 2016/XCfunctionals DFT electronic properties DNA

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Exchange-correlation functionals in density functional theory: structural 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 structural 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).
  • V.R. Cooper, T. Thonhauser, and D.C. Langreth, An application of the van der Waals density functional: Hydrogen bonding and stacking interactions between nucleobases, J. Chem. Phys. 128, 204102 (2008).
  • B. Santra, A. Michaelides, and M. Scheffler, On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit, J. Chem. Phys. 127, 184104 (2007).
  • I. Dąbkowska, P. Jurečka, and P. Hobza, On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level, J. Chem. Phys. 122, 204322 (2005).