Hauptseminar Multiscale Simulations SS 2016/DFT simulating DNA

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Date

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Topic

Density functional theory: simulating DNA

Speaker

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Tutor

Maria Fyta

Contents

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.

Literature

• 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: E-Book: The ABC of DFT.
• 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)