Hauptseminar Multiscale Simulations SS 2016/DFT simulating DNA

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Density functional theory: simulating DNA
Maria Fyta


In this topic, the density functional theory (DFT) approach will be discussed. The Kohn-Sham equations will be derived and the capabilities of the method. The details of a DFT simulations will be presented. As an application, it will be shown in which way the DFT scheme can be used to generate a classical potential for DNA.


  • Klaus Capelle, "A bird's-eye view of density-functional theory", arXiv:cond-mat/0211443 (2002).
  • W. Kohn and L.J. Sham, "Self-Consistent Equations Including Exchange and Correlation Effects", Phys. Rev. (140), A1133 (1965).
  • E-Book: Kieron Burke et al.,University of California, 2007: [http://www.chem.uci.edu/~kieron/dftold2/materials/bookABCDFT/gamma/g1.pdf E-Book: The ABC of DFT.
  • J. D. Watson and F. H. C. Crick, The structure of DNA, Cold Spring Harb Symp Quant Biol 18, 123 (1953).
  • C.W. Hsu, M. Fyta, G. Lakatos, S. Melchionna, and E. Kaxiras, Ab initio determination of coarse-grained interactions between nucleotides in double-stranded DNA, J. Chem. Phys. 137, 105102 (2012)