Hauptseminar Multiscale Simulations SS 2016/XCfunctionals DFT electronic properties DNA

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More information will become available soon.

Datum
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Thema
Exchange-correlation functionals in density functional theory: electronic properties of DNA
Vortragender
tba
Betreuer
Maria Fyta

Contents

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.

Literature

  • 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).