Hauptseminar Multiscale Simulations SS 2016/DFT simulating DNA

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More information will become available soon.

Datum
tba"tba" contains an extrinsic dash or other characters that are invalid for a date interpretation.
Thema
Density functional theory: simulating DNA
Vortragender
tba
Betreuer
Maria Fyta

Contents

In this topic, the density functional theory approach will be discussed.

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)